Entering Link 1 = C:\G09W\l1.exe PID= 6416. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: IA32W-G09RevD.01 24-Apr-2013 30-Nov-2017 ****************************************** %chk=H:\downloads\Year 3\Elective 1- Transition States\Excercise 3\Reactant\o-xy lylene.chk ---------------------------------------------------------------------- # opt freq pm6 pop=full geom=connectivity gfprint integral=grid=ultraf ine ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.94332 0.74414 -1.01234 C -0.94289 -0.7437 -1.0121 C -1.96768 -1.41629 -0.19488 C -2.87233 -0.72924 0.52846 C -2.8725 0.72905 0.52853 C -1.96812 1.41639 -0.19486 C -0.05807 1.47052 -1.71507 C -0.05685 -1.4698 -1.71411 H -1.95788 -2.5064 -0.207 H -3.62838 -1.22916 1.13234 H -3.62861 1.22873 1.13255 H -1.95862 2.5065 -0.2069 H 0.71677 1.03993 -2.33412 H 0.71812 -1.03899 -2.33286 H -0.04854 -2.54961 -1.72534 H -0.0504 2.55033 -1.72666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4878 estimate D2E/DX2 ! ! R2 R(1,6) 1.4732 estimate D2E/DX2 ! ! R3 R(1,7) 1.3435 estimate D2E/DX2 ! ! R4 R(2,3) 1.4732 estimate D2E/DX2 ! ! R5 R(2,8) 1.3435 estimate D2E/DX2 ! ! R6 R(3,4) 1.3467 estimate D2E/DX2 ! ! R7 R(3,9) 1.0902 estimate D2E/DX2 ! ! R8 R(4,5) 1.4583 estimate D2E/DX2 ! ! R9 R(4,10) 1.0891 estimate D2E/DX2 ! ! R10 R(5,6) 1.3467 estimate D2E/DX2 ! ! R11 R(5,11) 1.0891 estimate D2E/DX2 ! ! R12 R(6,12) 1.0902 estimate D2E/DX2 ! ! R13 R(7,13) 1.0812 estimate D2E/DX2 ! ! R14 R(7,16) 1.0799 estimate D2E/DX2 ! ! R15 R(8,14) 1.0812 estimate D2E/DX2 ! ! R16 R(8,15) 1.0799 estimate D2E/DX2 ! ! A1 A(2,1,6) 117.1567 estimate D2E/DX2 ! ! A2 A(2,1,7) 122.7203 estimate D2E/DX2 ! ! A3 A(6,1,7) 120.1228 estimate D2E/DX2 ! ! A4 A(1,2,3) 117.1569 estimate D2E/DX2 ! ! A5 A(1,2,8) 122.7206 estimate D2E/DX2 ! ! A6 A(3,2,8) 120.1223 estimate D2E/DX2 ! ! A7 A(2,3,4) 122.1611 estimate D2E/DX2 ! ! A8 A(2,3,9) 116.364 estimate D2E/DX2 ! ! A9 A(4,3,9) 121.4748 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.6819 estimate D2E/DX2 ! ! A11 A(3,4,10) 122.0021 estimate D2E/DX2 ! ! A12 A(5,4,10) 117.3159 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.6823 estimate D2E/DX2 ! ! A14 A(4,5,11) 117.3156 estimate D2E/DX2 ! ! A15 A(6,5,11) 122.0021 estimate D2E/DX2 ! ! A16 A(1,6,5) 122.1609 estimate D2E/DX2 ! ! A17 A(1,6,12) 116.3642 estimate D2E/DX2 ! ! A18 A(5,6,12) 121.4747 estimate D2E/DX2 ! ! A19 A(1,7,13) 123.8031 estimate D2E/DX2 ! ! A20 A(1,7,16) 123.4286 estimate D2E/DX2 ! ! A21 A(13,7,16) 112.7668 estimate D2E/DX2 ! ! A22 A(2,8,14) 123.805 estimate D2E/DX2 ! ! A23 A(2,8,15) 123.4286 estimate D2E/DX2 ! ! A24 A(14,8,15) 112.7649 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0263 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -179.8131 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 179.8702 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 0.0308 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0577 estimate D2E/DX2 ! ! D6 D(2,1,6,12) -179.815 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.7904 estimate D2E/DX2 ! ! D8 D(7,1,6,12) 0.3368 estimate D2E/DX2 ! ! D9 D(2,1,7,13) 0.2193 estimate D2E/DX2 ! ! D10 D(2,1,7,16) 179.7465 estimate D2E/DX2 ! ! D11 D(6,1,7,13) -179.9413 estimate D2E/DX2 ! ! D12 D(6,1,7,16) -0.4141 estimate D2E/DX2 ! ! D13 D(1,2,3,4) -0.0952 estimate D2E/DX2 ! ! D14 D(1,2,3,9) 179.7831 estimate D2E/DX2 ! ! D15 D(8,2,3,4) 179.7486 estimate D2E/DX2 ! ! D16 D(8,2,3,9) -0.3732 estimate D2E/DX2 ! ! D17 D(1,2,8,14) -0.2159 estimate D2E/DX2 ! ! D18 D(1,2,8,15) -179.7478 estimate D2E/DX2 ! ! D19 D(3,2,8,14) 179.9494 estimate D2E/DX2 ! ! D20 D(3,2,8,15) 0.4174 estimate D2E/DX2 ! ! D21 D(2,3,4,5) 0.0807 estimate D2E/DX2 ! ! D22 D(2,3,4,10) -179.9531 estimate D2E/DX2 ! ! D23 D(9,3,4,5) -179.7914 estimate D2E/DX2 ! ! D24 D(9,3,4,10) 0.1749 estimate D2E/DX2 ! ! D25 D(3,4,5,6) 0.0076 estimate D2E/DX2 ! ! D26 D(3,4,5,11) 179.9745 estimate D2E/DX2 ! ! D27 D(10,4,5,6) -179.9602 estimate D2E/DX2 ! ! D28 D(10,4,5,11) 0.0067 estimate D2E/DX2 ! ! D29 D(4,5,6,1) -0.0775 estimate D2E/DX2 ! ! D30 D(4,5,6,12) 179.7888 estimate D2E/DX2 ! ! D31 D(11,5,6,1) 179.9572 estimate D2E/DX2 ! ! D32 D(11,5,6,12) -0.1765 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 82 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.943317 0.744135 -1.012339 2 6 0 -0.942888 -0.743696 -1.012101 3 6 0 -1.967680 -1.416288 -0.194879 4 6 0 -2.872327 -0.729244 0.528456 5 6 0 -2.872504 0.729052 0.528526 6 6 0 -1.968122 1.416394 -0.194861 7 6 0 -0.058067 1.470518 -1.715065 8 6 0 -0.056846 -1.469797 -1.714114 9 1 0 -1.957877 -2.506399 -0.206999 10 1 0 -3.628382 -1.229164 1.132336 11 1 0 -3.628613 1.228725 1.132545 12 1 0 -1.958619 2.506503 -0.206904 13 1 0 0.716766 1.039925 -2.334115 14 1 0 0.718122 -1.038991 -2.332856 15 1 0 -0.048537 -2.549614 -1.725342 16 1 0 -0.050396 2.550326 -1.726663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487831 0.000000 3 C 2.526853 1.473238 0.000000 4 C 2.875061 2.469060 1.346711 0.000000 5 C 2.469060 2.875054 2.438136 1.458296 0.000000 6 C 1.473237 2.526851 2.832682 2.438142 1.346713 7 C 1.343549 2.485922 3.780375 4.218104 3.674851 8 C 2.485923 1.343546 2.441767 3.674843 4.218092 9 H 3.499125 2.187582 1.090222 2.129646 3.441756 10 H 3.962715 3.470759 2.134115 1.089133 2.184158 11 H 3.470759 3.962710 3.393648 2.184155 1.089134 12 H 2.187580 3.499121 3.922820 3.441755 2.129642 13 H 2.142536 2.771908 4.220849 4.919945 4.601545 14 H 2.771946 2.142556 3.453524 4.601562 4.919967 15 H 3.486802 2.137736 2.703674 4.045633 4.878971 16 H 2.137731 3.486792 4.664372 4.878979 4.045641 6 7 8 9 10 6 C 0.000000 7 C 2.441774 0.000000 8 C 3.780371 2.940315 0.000000 9 H 3.922825 4.658263 2.638154 0.000000 10 H 3.393655 5.305009 4.573407 2.493137 0.000000 11 H 2.134117 4.573417 5.304998 4.305449 2.457889 12 H 1.090217 2.638165 4.658260 5.012902 4.305448 13 H 3.453514 1.081203 2.698441 4.924911 6.003779 14 H 4.220882 2.698476 1.081208 3.719345 5.561998 15 H 4.664375 4.020156 1.079907 2.439839 4.767096 16 H 2.703681 1.079898 4.020148 5.614119 5.938047 11 12 13 14 15 11 H 0.000000 12 H 2.493135 0.000000 13 H 5.561987 3.719350 0.000000 14 H 6.003803 4.924951 2.078917 0.000000 15 H 5.938039 5.614124 3.720361 1.799673 0.000000 16 H 4.767110 2.439857 1.799680 3.720388 5.099941 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.620132 -0.743918 0.001200 2 6 0 0.620129 0.743914 0.001162 3 6 0 -0.690701 1.416338 0.001088 4 6 0 -1.848886 0.729146 -0.000839 5 6 0 -1.848882 -0.729150 -0.001191 6 6 0 -0.690696 -1.416344 0.000558 7 6 0 1.750485 -1.470155 -0.001293 8 6 0 1.750470 1.470160 -0.001976 9 1 0 -0.675620 2.506450 0.004760 10 1 0 -2.816571 1.228943 -0.001645 11 1 0 -2.816567 -1.228946 -0.002351 12 1 0 -0.675618 -2.506452 0.003747 13 1 0 2.742189 -1.039436 -0.000069 14 1 0 2.742199 1.039481 -0.001318 15 1 0 1.763828 2.549978 0.001926 16 1 0 1.763851 -2.549963 0.002693 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2179388 2.3554245 1.3599724 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.171880323710 -1.405800424339 0.002267623056 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.171874179848 1.405792849613 0.002196167649 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.305236000387 2.676490689916 0.002056110999 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -3.493888920646 1.377886613866 -0.001585114661 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -3.493880334103 -1.377893390062 -0.002250029495 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -1.305225447873 -2.676502483198 0.001054520276 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 25 - 28 3.307936523776 -2.778190809186 -0.002443398994 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 29 - 32 3.307909679753 2.778199904877 -0.003734460758 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 33 - 33 -1.276737424761 4.736503739387 0.008994335100 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 34 - 34 -5.322547416827 2.322365001861 -0.003109134369 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 35 - 35 -5.322540669728 -2.322371918765 -0.004443617464 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -1.276733738203 -4.736508083897 0.007081199776 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 5.181987153602 -1.964248793794 -0.000130181619 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 5.182005275262 1.964333946688 -0.002490202582 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 39 - 39 3.333152367019 4.818759574146 0.003640018412 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 3.333194429169 -4.818731174545 0.005089074308 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6525209204 Hartrees. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893363. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872979096656E-01 A.U. after 13 cycles NFock= 12 Conv=0.68D-08 -V/T= 1.0035 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.08617 -1.00913 -0.98672 -0.89938 -0.83271 Alpha occ. eigenvalues -- -0.76397 -0.71648 -0.62557 -0.60198 -0.58929 Alpha occ. eigenvalues -- -0.52460 -0.52043 -0.50299 -0.48943 -0.48361 Alpha occ. eigenvalues -- -0.44503 -0.42320 -0.39627 -0.39490 -0.31565 Alpha virt. eigenvalues -- -0.02496 0.04210 0.04233 0.09836 0.14374 Alpha virt. eigenvalues -- 0.14651 0.15761 0.17108 0.19250 0.20055 Alpha virt. eigenvalues -- 0.20138 0.21492 0.21784 0.22044 0.22216 Alpha virt. eigenvalues -- 0.22515 0.22714 0.23021 0.23114 0.24265 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.08617 -1.00913 -0.98672 -0.89938 -0.83271 1 1 C 1S 0.39170 -0.30151 0.30424 0.14535 -0.16563 2 1PX -0.05150 -0.18259 -0.00306 0.16522 0.24543 3 1PY 0.04419 -0.01655 -0.20391 -0.09639 -0.06953 4 1PZ -0.00018 0.00019 -0.00016 -0.00011 -0.00016 5 2 C 1S 0.39170 -0.30150 -0.30425 -0.14536 -0.16563 6 1PX -0.05150 -0.18259 0.00306 -0.16521 0.24543 7 1PY -0.04419 0.01656 -0.20391 -0.09639 0.06954 8 1PZ -0.00017 0.00025 0.00018 0.00023 -0.00025 9 3 C 1S 0.35042 0.13675 -0.37860 0.28233 -0.21156 10 1PX 0.00330 -0.17994 -0.03892 -0.19314 -0.15737 11 1PY -0.11802 -0.05516 0.00102 -0.01406 0.01189 12 1PZ -0.00009 -0.00011 -0.00003 -0.00005 -0.00027 13 4 C 1S 0.33464 0.36930 -0.17383 0.28897 0.28447 14 1PX 0.11574 0.02824 -0.08454 0.07209 -0.19077 15 1PY -0.04676 -0.06056 -0.11986 0.18965 -0.12406 16 1PZ 0.00017 0.00010 -0.00016 0.00023 -0.00029 17 5 C 1S 0.33464 0.36929 0.17384 -0.28896 0.28448 18 1PX 0.11574 0.02824 0.08455 -0.07209 -0.19077 19 1PY 0.04676 0.06057 -0.11985 0.18965 0.12406 20 1PZ 0.00020 0.00013 0.00013 -0.00015 -0.00024 21 6 C 1S 0.35042 0.13674 0.37861 -0.28233 -0.21156 22 1PX 0.00330 -0.17994 0.03892 0.19314 -0.15738 23 1PY 0.11802 0.05515 0.00102 -0.01406 -0.01189 24 1PZ -0.00003 -0.00012 0.00006 0.00010 -0.00028 25 7 C 1S 0.18898 -0.33469 0.30634 0.34925 0.29580 26 1PX -0.08812 0.06630 -0.11077 -0.03724 0.10960 27 1PY 0.06188 -0.08585 0.00846 0.00923 -0.00967 28 1PZ 0.00024 -0.00042 0.00043 0.00046 0.00029 29 8 C 1S 0.18898 -0.33467 -0.30635 -0.34925 0.29580 30 1PX -0.08812 0.06630 0.11077 0.03724 0.10960 31 1PY -0.06188 0.08585 0.00846 0.00923 0.00968 32 1PZ 0.00029 -0.00047 -0.00048 -0.00047 0.00025 33 9 H 1S 0.10976 0.03175 -0.17496 0.11617 -0.08732 34 10 H 1S 0.09876 0.14301 -0.06996 0.14208 0.19340 35 11 H 1S 0.09876 0.14300 0.06997 -0.14208 0.19340 36 12 H 1S 0.10976 0.03175 0.17496 -0.11617 -0.08731 37 13 H 1S 0.06784 -0.14930 0.09039 0.13831 0.19979 38 14 H 1S 0.06783 -0.14929 -0.09040 -0.13830 0.19980 39 15 H 1S 0.06285 -0.11398 -0.13925 -0.15541 0.14343 40 16 H 1S 0.06285 -0.11399 0.13925 0.15541 0.14342 6 7 8 9 10 O O O O O Eigenvalues -- -0.76397 -0.71648 -0.62557 -0.60198 -0.58929 1 1 C 1S 0.22562 0.19668 -0.09953 -0.02537 -0.21226 2 1PX 0.03469 -0.16371 -0.13713 0.17010 -0.14869 3 1PY 0.30872 -0.11159 0.08475 0.25969 0.08030 4 1PZ -0.00010 -0.00001 0.00008 -0.00010 0.00048 5 2 C 1S 0.22562 -0.19667 -0.09954 -0.02537 0.21225 6 1PX 0.03469 0.16372 -0.13714 0.17010 0.14870 7 1PY -0.30872 -0.11159 -0.08475 -0.25969 0.08030 8 1PZ -0.00010 -0.00014 0.00008 -0.00011 -0.00069 9 3 C 1S -0.27462 -0.14261 -0.00877 0.07144 -0.17417 10 1PX 0.03775 -0.28503 -0.06578 -0.28457 -0.02459 11 1PY -0.20856 -0.01799 -0.28346 0.09847 -0.21979 12 1PZ -0.00039 -0.00039 -0.00052 0.00009 -0.00102 13 4 C 1S 0.09116 0.23889 -0.02959 -0.02955 0.18619 14 1PX -0.10717 -0.08578 0.35337 0.11337 -0.14413 15 1PY -0.20453 0.14430 -0.14021 0.30629 0.08114 16 1PZ -0.00035 -0.00002 0.00025 0.00052 -0.00040 17 5 C 1S 0.09117 -0.23889 -0.02958 -0.02955 -0.18619 18 1PX -0.10717 0.08577 0.35336 0.11337 0.14415 19 1PY 0.20452 0.14430 0.14021 -0.30629 0.08114 20 1PZ -0.00027 0.00011 0.00034 0.00036 0.00042 21 6 C 1S -0.27462 0.14261 -0.00878 0.07144 0.17417 22 1PX 0.03775 0.28503 -0.06579 -0.28458 0.02457 23 1PY 0.20856 -0.01799 0.28346 -0.09847 -0.21978 24 1PZ -0.00032 0.00041 -0.00041 -0.00006 0.00085 25 7 C 1S -0.17167 -0.25660 0.08913 -0.03273 0.03267 26 1PX -0.05865 -0.21608 0.25991 0.18589 0.26376 27 1PY 0.17946 0.06803 -0.09529 0.29001 -0.24898 28 1PZ -0.00028 -0.00024 -0.00004 -0.00041 0.00019 29 8 C 1S -0.17168 0.25660 0.08913 -0.03273 -0.03266 30 1PX -0.05865 0.21608 0.25992 0.18589 -0.26375 31 1PY -0.17946 0.06803 0.09530 -0.29000 -0.24898 32 1PZ -0.00024 0.00008 -0.00022 -0.00046 -0.00008 33 9 H 1S -0.25023 -0.07844 -0.18688 0.08951 -0.24455 34 10 H 1S 0.04306 0.19620 -0.26425 0.00954 0.20819 35 11 H 1S 0.04306 -0.19620 -0.26424 0.00954 -0.20820 36 12 H 1S -0.25023 0.07844 -0.18689 0.08950 0.24454 37 13 H 1S -0.07760 -0.21247 0.18337 0.17970 0.11056 38 14 H 1S -0.07760 0.21247 0.18338 0.17969 -0.11056 39 15 H 1S -0.18711 0.16720 0.10483 -0.19885 -0.19267 40 16 H 1S -0.18711 -0.16720 0.10482 -0.19886 0.19267 11 12 13 14 15 O O O O O Eigenvalues -- -0.52460 -0.52043 -0.50299 -0.48943 -0.48361 1 1 C 1S 0.04434 0.05586 0.00978 -0.00018 0.06535 2 1PX -0.17468 -0.31477 0.15140 0.00262 0.01640 3 1PY 0.01923 0.23701 0.04284 -0.00074 0.17559 4 1PZ -0.00017 0.00307 -0.00002 0.41174 0.00169 5 2 C 1S -0.04433 0.05587 -0.00979 -0.00006 0.06535 6 1PX 0.17466 -0.31478 -0.15140 0.00285 0.01637 7 1PY 0.01922 -0.23701 0.04288 0.00071 -0.17558 8 1PZ 0.00020 0.00322 0.00074 0.41174 0.00163 9 3 C 1S -0.06558 0.02589 -0.07049 -0.00030 -0.07025 10 1PX 0.03239 0.20788 0.10570 -0.00139 -0.19847 11 1PY 0.45526 0.05485 -0.10404 0.00057 -0.16559 12 1PZ 0.00129 0.00250 -0.00003 0.36477 0.00020 13 4 C 1S -0.03010 -0.05114 0.06305 0.00046 -0.01586 14 1PX -0.30864 -0.28049 -0.13879 0.00156 0.01267 15 1PY 0.02593 0.07410 0.01608 -0.00307 0.39495 16 1PZ -0.00002 0.00151 -0.00006 0.35657 0.00097 17 5 C 1S 0.03010 -0.05115 -0.06305 0.00047 -0.01586 18 1PX 0.30863 -0.28050 0.13880 0.00146 0.01269 19 1PY 0.02592 -0.07410 0.01613 0.00290 -0.39495 20 1PZ 0.00017 0.00143 0.00051 0.35657 0.00078 21 6 C 1S 0.06558 0.02589 0.07049 -0.00038 -0.07025 22 1PX -0.03239 0.20788 -0.10568 -0.00147 -0.19850 23 1PY 0.45527 -0.05488 -0.10405 -0.00078 0.16557 24 1PZ -0.00101 0.00244 0.00042 0.36477 0.00025 25 7 C 1S 0.02294 -0.02361 0.04011 -0.00054 0.02867 26 1PX 0.14650 0.33677 0.17517 -0.00166 -0.13776 27 1PY -0.03090 -0.11990 0.45624 0.00059 -0.29349 28 1PZ -0.00022 0.00145 -0.00053 0.26502 0.00167 29 8 C 1S -0.02293 -0.02361 -0.04011 -0.00044 0.02867 30 1PX -0.14648 0.33677 -0.17518 -0.00110 -0.13777 31 1PY -0.03089 0.11991 0.45621 -0.00130 0.29354 32 1PZ 0.00038 0.00124 0.00102 0.26502 0.00168 33 9 H 1S 0.29656 0.06040 -0.10360 0.00109 -0.16476 34 10 H 1S 0.19204 0.18462 0.13545 -0.00213 0.12251 35 11 H 1S -0.19203 0.18462 -0.13547 -0.00209 0.12249 36 12 H 1S -0.29656 0.06042 0.10361 0.00110 -0.16475 37 13 H 1S 0.09596 0.18703 0.24663 -0.00119 -0.18469 38 14 H 1S -0.09596 0.18703 -0.24661 -0.00069 -0.18471 39 15 H 1S -0.02696 0.08281 0.30713 -0.00064 0.23298 40 16 H 1S 0.02697 0.08281 -0.30716 -0.00016 0.23294 16 17 18 19 20 O O O O O Eigenvalues -- -0.44503 -0.42320 -0.39627 -0.39490 -0.31565 1 1 C 1S -0.06409 0.02332 -0.00013 0.00068 0.00024 2 1PX 0.29142 0.12169 -0.00032 0.00058 0.00041 3 1PY 0.01287 0.37194 0.00113 0.00008 -0.00012 4 1PZ -0.00060 -0.00115 -0.36030 0.34969 0.23248 5 2 C 1S 0.06409 0.02332 -0.00012 -0.00065 -0.00026 6 1PX -0.29141 0.12170 -0.00057 -0.00065 -0.00049 7 1PY 0.01287 -0.37194 -0.00115 -0.00024 -0.00009 8 1PZ 0.00057 -0.00091 -0.36029 -0.34970 -0.23248 9 3 C 1S 0.02342 -0.02995 -0.00028 0.00033 -0.00022 10 1PX 0.34176 -0.11546 -0.00035 0.00072 -0.00027 11 1PY -0.04959 0.29101 -0.00015 0.00148 -0.00095 12 1PZ 0.00045 -0.00105 0.22545 -0.43027 0.36627 13 4 C 1S 0.02575 0.01972 -0.00017 -0.00026 0.00009 14 1PX -0.29229 0.06086 -0.00070 -0.00009 -0.00046 15 1PY -0.00803 -0.28046 -0.00033 0.00005 -0.00029 16 1PZ -0.00040 -0.00232 0.44465 -0.26143 0.32261 17 5 C 1S -0.02575 0.01972 -0.00015 0.00025 -0.00010 18 1PX 0.29230 0.06086 -0.00069 0.00007 0.00048 19 1PY -0.00801 0.28046 0.00010 0.00012 -0.00011 20 1PZ 0.00015 -0.00236 0.44464 0.26144 -0.32262 21 6 C 1S -0.02342 -0.02995 -0.00032 -0.00037 0.00021 22 1PX -0.34176 -0.11546 -0.00047 -0.00089 0.00031 23 1PY -0.04960 -0.29101 0.00003 0.00103 -0.00082 24 1PZ -0.00077 -0.00153 0.22544 0.43027 -0.36627 25 7 C 1S 0.03684 -0.02488 0.00076 -0.00062 -0.00096 26 1PX -0.30524 -0.02289 -0.00042 0.00008 0.00057 27 1PY -0.07058 -0.20350 -0.00097 0.00048 0.00059 28 1PZ 0.00013 -0.00054 -0.34878 0.35246 0.45576 29 8 C 1S -0.03684 -0.02488 0.00072 0.00060 0.00099 30 1PX 0.30524 -0.02291 -0.00060 -0.00025 -0.00087 31 1PY -0.07059 0.20351 0.00103 0.00054 0.00052 32 1PZ -0.00045 -0.00030 -0.34878 -0.35247 -0.45576 33 9 H 1S -0.02486 0.24132 0.00031 0.00040 0.00000 34 10 H 1S 0.23248 -0.14914 0.00001 0.00009 0.00012 35 11 H 1S -0.23249 -0.14914 -0.00002 -0.00020 -0.00012 36 12 H 1S 0.02487 0.24132 0.00030 -0.00018 0.00003 37 13 H 1S -0.21180 -0.11591 -0.00044 -0.00002 0.00030 38 14 H 1S 0.21181 -0.11592 -0.00046 -0.00002 -0.00030 39 15 H 1S -0.07611 0.16783 0.00051 -0.00002 -0.00010 40 16 H 1S 0.07610 0.16782 0.00046 0.00009 0.00008 21 22 23 24 25 V V V V V Eigenvalues -- -0.02496 0.04210 0.04233 0.09836 0.14374 1 1 C 1S -0.00008 -0.00043 -0.00043 0.00055 0.11804 2 1PX -0.00008 -0.00027 -0.00020 0.00001 0.11581 3 1PY 0.00022 0.00011 0.00004 -0.00117 0.49792 4 1PZ -0.24635 -0.37415 -0.35474 0.44473 0.00110 5 2 C 1S -0.00010 -0.00042 0.00042 -0.00057 -0.11802 6 1PX -0.00020 -0.00042 0.00040 -0.00035 -0.11587 7 1PY -0.00020 -0.00020 0.00008 -0.00118 0.49793 8 1PZ -0.24635 -0.37406 0.35484 -0.44473 -0.00114 9 3 C 1S 0.00033 -0.00015 -0.00032 0.00013 -0.06677 10 1PX 0.00051 -0.00026 -0.00041 0.00006 -0.08069 11 1PY 0.00084 -0.00121 -0.00050 -0.00146 0.18291 12 1PZ -0.36693 0.42602 0.24832 0.34500 0.00141 13 4 C 1S -0.00006 -0.00018 0.00022 0.00021 -0.07966 14 1PX -0.00051 0.00019 0.00070 0.00020 0.02059 15 1PY -0.00043 0.00024 0.00023 -0.00075 0.29093 16 1PZ 0.33220 -0.25458 -0.46481 -0.33391 -0.00064 17 5 C 1S -0.00006 -0.00017 -0.00020 -0.00026 0.07966 18 1PX -0.00054 0.00024 -0.00073 -0.00030 -0.02060 19 1PY 0.00025 -0.00014 -0.00001 -0.00088 0.29094 20 1PZ 0.33220 -0.25447 0.46487 0.33391 0.00075 21 6 C 1S 0.00030 -0.00020 0.00036 -0.00016 0.06675 22 1PX 0.00054 -0.00039 0.00049 -0.00015 0.08063 23 1PY -0.00069 0.00098 -0.00036 -0.00131 0.18289 24 1PZ -0.36693 0.42596 -0.24842 -0.34500 -0.00124 25 7 C 1S -0.00100 -0.00054 -0.00061 0.00031 0.01466 26 1PX 0.00039 -0.00005 0.00013 0.00026 -0.01401 27 1PY 0.00043 0.00060 0.00045 -0.00080 0.10446 28 1PZ 0.44082 0.33737 0.31037 -0.26775 -0.00078 29 8 C 1S -0.00102 -0.00054 0.00059 -0.00022 -0.01465 30 1PX 0.00069 0.00015 -0.00028 -0.00021 0.01399 31 1PY -0.00039 -0.00058 0.00045 -0.00084 0.10447 32 1PZ 0.44081 0.33729 -0.31046 0.26775 0.00081 33 9 H 1S -0.00008 0.00042 0.00016 0.00085 -0.19883 34 10 H 1S -0.00009 0.00023 -0.00010 0.00026 -0.07595 35 11 H 1S -0.00009 0.00020 0.00008 -0.00029 0.07593 36 12 H 1S -0.00009 0.00039 -0.00021 -0.00080 0.19882 37 13 H 1S 0.00029 0.00016 0.00026 -0.00002 -0.09228 38 14 H 1S 0.00029 0.00012 -0.00027 0.00002 0.09230 39 15 H 1S 0.00044 0.00051 -0.00035 0.00072 -0.15412 40 16 H 1S 0.00045 0.00049 0.00036 -0.00074 0.15411 26 27 28 29 30 V V V V V Eigenvalues -- 0.14651 0.15761 0.17108 0.19250 0.20055 1 1 C 1S -0.15694 0.38128 0.19727 0.19044 0.22421 2 1PX 0.40124 -0.17107 -0.25970 0.01536 0.23176 3 1PY 0.11726 0.27306 -0.14145 -0.12249 -0.07100 4 1PZ 0.00006 -0.00058 -0.00022 -0.00051 -0.00095 5 2 C 1S -0.15697 -0.38128 -0.19727 0.19042 -0.22408 6 1PX 0.40123 0.17107 0.25969 0.01535 -0.23163 7 1PY -0.11718 0.27307 -0.14145 0.12248 -0.07092 8 1PZ -0.00031 0.00053 0.00015 -0.00061 0.00106 9 3 C 1S 0.17186 0.11855 0.15530 -0.27664 0.21039 10 1PX 0.39276 0.16420 0.36022 0.15779 -0.21283 11 1PY -0.15089 -0.12408 -0.02858 0.28466 -0.10659 12 1PZ 0.00017 -0.00031 0.00051 0.00082 -0.00044 13 4 C 1S -0.01006 0.18188 -0.15377 0.17617 -0.34220 14 1PX 0.12814 0.03517 0.12022 0.35763 -0.15393 15 1PY 0.01609 -0.36726 0.37353 0.11106 -0.03341 16 1PZ 0.00018 0.00005 0.00029 0.00038 -0.00019 17 5 C 1S -0.01005 -0.18188 0.15377 0.17620 0.34228 18 1PX 0.12814 -0.03518 -0.12023 0.35764 0.15373 19 1PY -0.01605 -0.36726 0.37353 -0.11106 -0.03345 20 1PZ 0.00024 -0.00024 -0.00011 0.00041 0.00019 21 6 C 1S 0.17187 -0.11855 -0.15530 -0.27665 -0.21024 22 1PX 0.39277 -0.16421 -0.36023 0.15781 0.21279 23 1PY 0.15091 -0.12408 -0.02859 -0.28467 -0.10664 24 1PZ 0.00022 0.00024 -0.00061 0.00065 0.00041 25 7 C 1S -0.05359 -0.06433 -0.03869 -0.12517 -0.16840 26 1PX 0.15200 0.03528 -0.01855 0.07513 0.25988 27 1PY -0.01264 0.01887 -0.05348 -0.17395 -0.13992 28 1PZ -0.00041 -0.00009 0.00010 -0.00002 -0.00026 29 8 C 1S -0.05359 0.06433 0.03869 -0.12515 0.16834 30 1PX 0.15201 -0.03528 0.01855 0.07509 -0.25969 31 1PY 0.01265 0.01887 -0.05348 0.17395 -0.13983 32 1PZ -0.00042 0.00008 -0.00013 -0.00003 0.00041 33 9 H 1S 0.00561 0.03659 -0.13253 -0.06840 -0.06646 34 10 H 1S 0.16781 0.07671 0.07866 0.13123 0.15969 35 11 H 1S 0.16782 -0.07671 -0.07866 0.13122 -0.15995 36 12 H 1S 0.00564 -0.03659 0.13252 -0.06840 0.06629 37 13 H 1S -0.14051 0.01152 0.10598 0.11425 -0.05325 38 14 H 1S -0.14051 -0.01152 -0.10599 0.11426 0.05317 39 15 H 1S 0.05665 -0.10994 0.04036 -0.09072 0.00784 40 16 H 1S 0.05666 0.10994 -0.04035 -0.09071 -0.00787 31 32 33 34 35 V V V V V Eigenvalues -- 0.20138 0.21492 0.21784 0.22044 0.22216 1 1 C 1S -0.19042 0.19855 0.11921 -0.12847 -0.00957 2 1PX -0.19701 0.23348 0.16168 0.05336 -0.04619 3 1PY 0.12550 -0.12656 -0.09404 0.14228 0.05147 4 1PZ 0.00060 -0.00075 -0.00030 0.00009 0.00010 5 2 C 1S -0.19058 -0.19853 0.11923 -0.12848 0.00960 6 1PX -0.19717 -0.23347 0.16171 0.05335 0.04628 7 1PY -0.12554 -0.12654 0.09401 -0.14237 0.05148 8 1PZ 0.00079 0.00083 -0.00038 0.00006 -0.00012 9 3 C 1S -0.17969 -0.12534 -0.08826 0.24583 0.24716 10 1PX 0.03914 0.18224 -0.09453 0.03800 -0.07460 11 1PY -0.10751 0.07572 -0.31174 0.11528 0.15544 12 1PZ -0.00074 0.00004 -0.00086 0.00058 0.00057 13 4 C 1S -0.13038 0.30449 -0.08865 -0.06755 0.08595 14 1PX 0.24371 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0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.84924 37 13 H 1S 0.00000 0.84167 38 14 H 1S 0.00000 0.00000 0.84167 39 15 H 1S 0.00000 0.00000 0.00000 0.84365 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.84365 Gross orbital populations: 1 1 1 C 1S 1.08951 2 1PX 0.94783 3 1PY 0.94895 4 1PZ 0.95138 5 2 C 1S 1.08951 6 1PX 0.94783 7 1PY 0.94895 8 1PZ 0.95138 9 3 C 1S 1.11379 10 1PX 0.97904 11 1PY 1.07030 12 1PZ 1.00636 13 4 C 1S 1.10722 14 1PX 1.04554 15 1PY 0.99084 16 1PZ 0.99458 17 5 C 1S 1.10722 18 1PX 1.04554 19 1PY 0.99084 20 1PZ 0.99458 21 6 C 1S 1.11379 22 1PX 0.97904 23 1PY 1.07030 24 1PZ 1.00636 25 7 C 1S 1.12387 26 1PX 1.07576 27 1PY 1.11896 28 1PZ 1.04768 29 8 C 1S 1.12387 30 1PX 1.07576 31 1PY 1.11896 32 1PZ 1.04768 33 9 H 1S 0.84924 34 10 H 1S 0.85384 35 11 H 1S 0.85384 36 12 H 1S 0.84924 37 13 H 1S 0.84167 38 14 H 1S 0.84167 39 15 H 1S 0.84365 40 16 H 1S 0.84365 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.937676 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.937675 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169488 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.138175 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.138173 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169490 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.366267 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.366270 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849235 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853838 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.853838 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849236 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.841669 0.000000 0.000000 0.000000 14 H 0.000000 0.841668 0.000000 0.000000 15 H 0.000000 0.000000 0.843651 0.000000 16 H 0.000000 0.000000 0.000000 0.843652 Mulliken charges: 1 1 C 0.062324 2 C 0.062325 3 C -0.169488 4 C -0.138175 5 C -0.138173 6 C -0.169490 7 C -0.366267 8 C -0.366270 9 H 0.150765 10 H 0.146162 11 H 0.146162 12 H 0.150764 13 H 0.158331 14 H 0.158332 15 H 0.156349 16 H 0.156348 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.062324 2 C 0.062325 3 C -0.018724 4 C 0.007988 5 C 0.007989 6 C -0.018725 7 C -0.051588 8 C -0.051590 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2431 Y= 0.0000 Z= 0.0145 Tot= 0.2436 N-N= 1.866525209204D+02 E-N=-3.231094777305D+02 KE=-2.480595109956D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.086175 -1.081203 2 O -1.009126 -0.999883 3 O -0.986722 -0.982554 4 O -0.899381 -0.888449 5 O -0.832710 -0.832061 6 O -0.763975 -0.752255 7 O -0.716476 -0.712465 8 O -0.625567 -0.604331 9 O -0.601976 -0.556291 10 O -0.589293 -0.589846 11 O -0.524602 -0.505947 12 O -0.520427 -0.476562 13 O -0.502986 -0.505959 14 O -0.489430 -0.472679 15 O -0.483608 -0.467995 16 O -0.445035 -0.422772 17 O -0.423195 -0.419210 18 O -0.396270 -0.399882 19 O -0.394901 -0.395037 20 O -0.315652 -0.337596 21 V -0.024956 -0.291010 22 V 0.042096 -0.252181 23 V 0.042329 -0.247888 24 V 0.098362 -0.215643 25 V 0.143735 -0.196855 26 V 0.146514 -0.192415 27 V 0.157615 -0.207665 28 V 0.171075 -0.177447 29 V 0.192497 -0.180612 30 V 0.200548 -0.189158 31 V 0.201377 -0.206978 32 V 0.214922 -0.188955 33 V 0.217842 -0.200535 34 V 0.220441 -0.217596 35 V 0.222156 -0.214040 36 V 0.225145 -0.216073 37 V 0.227138 -0.182134 38 V 0.230214 -0.198128 39 V 0.231143 -0.220878 40 V 0.242646 -0.220015 Total kinetic energy from orbitals=-2.480595109956D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000439698 -0.000220959 0.000074980 2 6 0.000437929 0.000222338 0.000075060 3 6 -0.000199537 -0.000132033 -0.000149771 4 6 -0.000156931 0.000037453 0.000178266 5 6 -0.000157483 -0.000036008 0.000177841 6 6 -0.000202939 0.000128100 -0.000150423 7 6 0.000075445 0.000139327 -0.000875845 8 6 0.000083590 -0.000146670 -0.000876593 9 1 0.000103896 0.000091701 0.000062200 10 1 0.000149999 0.000115970 -0.000132029 11 1 0.000150725 -0.000115751 -0.000132138 12 1 0.000105075 -0.000089060 0.000063067 13 1 -0.000451504 0.000046184 0.000569566 14 1 -0.000455961 -0.000044944 0.000570804 15 1 0.000037964 0.000202757 0.000272231 16 1 0.000040036 -0.000198406 0.000272786 ------------------------------------------------------------------- Cartesian Forces: Max 0.000876593 RMS 0.000281748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000671377 RMS 0.000157651 Search for a local minimum. Step number 1 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01033 0.01454 0.01589 0.01769 0.01850 Eigenvalues --- 0.01998 0.02075 0.02182 0.02433 0.02835 Eigenvalues --- 0.02836 0.02836 0.02836 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22430 0.24445 0.25000 Eigenvalues --- 0.25000 0.32828 0.34062 0.34787 0.34788 Eigenvalues --- 0.34913 0.34913 0.35075 0.35849 0.35849 Eigenvalues --- 0.36006 0.36007 0.36612 0.53135 0.54844 Eigenvalues --- 0.56417 0.56418 RFO step: Lambda=-1.49780566D-05 EMin= 1.03250500D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00155393 RMS(Int)= 0.00000746 Iteration 2 RMS(Cart)= 0.00000606 RMS(Int)= 0.00000519 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000519 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81159 -0.00021 0.00000 -0.00063 -0.00063 2.81096 R2 2.78401 0.00006 0.00000 0.00017 0.00017 2.78418 R3 2.53894 -0.00021 0.00000 -0.00037 -0.00037 2.53857 R4 2.78402 0.00006 0.00000 0.00016 0.00016 2.78418 R5 2.53893 -0.00021 0.00000 -0.00037 -0.00037 2.53856 R6 2.54491 0.00004 0.00000 0.00007 0.00007 2.54499 R7 2.06022 -0.00009 0.00000 -0.00026 -0.00026 2.05996 R8 2.75578 -0.00013 0.00000 -0.00036 -0.00036 2.75542 R9 2.05816 -0.00023 0.00000 -0.00066 -0.00066 2.05750 R10 2.54492 0.00004 0.00000 0.00007 0.00007 2.54499 R11 2.05816 -0.00023 0.00000 -0.00066 -0.00066 2.05750 R12 2.06021 -0.00009 0.00000 -0.00026 -0.00026 2.05996 R13 2.04318 -0.00067 0.00000 -0.00186 -0.00186 2.04131 R14 2.04071 -0.00020 0.00000 -0.00056 -0.00056 2.04015 R15 2.04319 -0.00067 0.00000 -0.00187 -0.00187 2.04131 R16 2.04073 -0.00021 0.00000 -0.00057 -0.00057 2.04016 A1 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 A2 2.14187 0.00005 0.00000 0.00019 0.00019 2.14206 A3 2.09654 -0.00005 0.00000 -0.00018 -0.00018 2.09636 A4 2.04477 0.00000 0.00000 -0.00001 -0.00001 2.04477 A5 2.14188 0.00005 0.00000 0.00019 0.00019 2.14206 A6 2.09653 -0.00005 0.00000 -0.00018 -0.00018 2.09635 A7 2.13211 0.00001 0.00000 0.00006 0.00005 2.13217 A8 2.03093 -0.00005 0.00000 -0.00031 -0.00031 2.03063 A9 2.12014 0.00004 0.00000 0.00026 0.00026 2.12039 A10 2.10630 -0.00001 0.00000 -0.00005 -0.00005 2.10625 A11 2.12934 0.00002 0.00000 0.00010 0.00010 2.12944 A12 2.04755 -0.00001 0.00000 -0.00005 -0.00005 2.04750 A13 2.10630 -0.00001 0.00000 -0.00005 -0.00005 2.10625 A14 2.04754 0.00000 0.00000 -0.00004 -0.00004 2.04750 A15 2.12934 0.00002 0.00000 0.00010 0.00010 2.12944 A16 2.13211 0.00001 0.00000 0.00006 0.00006 2.13217 A17 2.03094 -0.00005 0.00000 -0.00031 -0.00031 2.03063 A18 2.12013 0.00004 0.00000 0.00026 0.00026 2.12039 A19 2.16077 -0.00023 0.00000 -0.00144 -0.00145 2.15932 A20 2.15424 -0.00002 0.00000 -0.00011 -0.00012 2.15411 A21 1.96815 0.00026 0.00000 0.00162 0.00160 1.96975 A22 2.16081 -0.00024 0.00000 -0.00146 -0.00147 2.15933 A23 2.15424 -0.00002 0.00000 -0.00010 -0.00012 2.15411 A24 1.96812 0.00026 0.00000 0.00163 0.00162 1.96973 D1 0.00046 0.00000 0.00000 -0.00001 -0.00001 0.00045 D2 -3.13833 -0.00003 0.00000 -0.00177 -0.00177 -3.14010 D3 3.13933 0.00002 0.00000 0.00175 0.00175 3.14108 D4 0.00054 0.00000 0.00000 -0.00001 -0.00001 0.00053 D5 0.00101 0.00002 0.00000 0.00064 0.00064 0.00165 D6 -3.13836 -0.00005 0.00000 -0.00247 -0.00247 -3.14084 D7 -3.13793 -0.00001 0.00000 -0.00107 -0.00107 -3.13901 D8 0.00588 -0.00007 0.00000 -0.00419 -0.00418 0.00169 D9 0.00383 -0.00015 0.00000 -0.00578 -0.00578 -0.00195 D10 3.13717 0.00019 0.00000 0.00621 0.00621 -3.13980 D11 -3.14057 -0.00013 0.00000 -0.00397 -0.00397 3.13865 D12 -0.00723 0.00021 0.00000 0.00802 0.00802 0.00080 D13 -0.00166 -0.00002 0.00000 -0.00063 -0.00063 -0.00229 D14 3.13781 0.00004 0.00000 0.00244 0.00244 3.14025 D15 3.13720 0.00001 0.00000 0.00109 0.00109 3.13829 D16 -0.00651 0.00007 0.00000 0.00416 0.00416 -0.00236 D17 -0.00377 0.00015 0.00000 0.00574 0.00574 0.00197 D18 -3.13719 -0.00019 0.00000 -0.00616 -0.00616 3.13983 D19 3.14071 0.00012 0.00000 0.00393 0.00393 -3.13855 D20 0.00729 -0.00021 0.00000 -0.00798 -0.00798 -0.00070 D21 0.00141 0.00002 0.00000 0.00066 0.00065 0.00206 D22 -3.14077 0.00002 0.00000 0.00120 0.00120 -3.13957 D23 -3.13795 -0.00005 0.00000 -0.00257 -0.00257 -3.14052 D24 0.00305 -0.00004 0.00000 -0.00202 -0.00202 0.00103 D25 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D26 3.14115 0.00000 0.00000 0.00054 0.00054 -3.14150 D27 -3.14090 0.00000 0.00000 -0.00052 -0.00052 -3.14142 D28 0.00012 0.00000 0.00000 0.00002 0.00002 0.00013 D29 -0.00135 -0.00002 0.00000 -0.00066 -0.00066 -0.00201 D30 3.13791 0.00005 0.00000 0.00261 0.00261 3.14052 D31 3.14085 -0.00002 0.00000 -0.00122 -0.00122 3.13962 D32 -0.00308 0.00004 0.00000 0.00205 0.00205 -0.00103 Item Value Threshold Converged? Maximum Force 0.000671 0.000450 NO RMS Force 0.000158 0.000300 YES Maximum Displacement 0.004415 0.001800 NO RMS Displacement 0.001556 0.001200 NO Predicted change in Energy=-7.489157D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.943665 0.743963 -1.013286 2 6 0 -0.943229 -0.743533 -1.013040 3 6 0 -1.968150 -1.416156 -0.195848 4 6 0 -2.872463 -0.729149 0.528011 5 6 0 -2.872648 0.728958 0.528070 6 6 0 -1.968609 1.416257 -0.195853 7 6 0 -0.059831 1.470452 -1.717305 8 6 0 -0.058601 -1.469739 -1.716351 9 1 0 -1.956599 -2.506128 -0.206303 10 1 0 -3.627651 -1.228861 1.132517 11 1 0 -3.627882 1.228428 1.132720 12 1 0 -1.957341 2.506231 -0.206221 13 1 0 0.716073 1.038994 -2.332681 14 1 0 0.717390 -1.038046 -2.331451 15 1 0 -0.047114 -2.549262 -1.723027 16 1 0 -0.048966 2.549976 -1.724327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487496 0.000000 3 C 2.526636 1.473325 0.000000 4 C 2.875051 2.469208 1.346749 0.000000 5 C 2.469207 2.875049 2.437968 1.458106 0.000000 6 C 1.473325 2.526636 2.832412 2.437969 1.346749 7 C 1.343351 2.485581 3.780082 4.217889 3.674707 8 C 2.485581 1.343350 2.441552 3.674704 4.217885 9 H 3.498621 2.187346 1.090083 2.129713 3.441545 10 H 3.962359 3.470602 2.133911 1.088783 2.183676 11 H 3.470601 3.962357 3.393174 2.183675 1.088784 12 H 2.187346 3.498620 3.922415 3.441544 2.129711 13 H 2.140695 2.769863 4.218871 4.918076 4.599884 14 H 2.769877 2.140702 3.451941 4.599890 4.918083 15 H 3.486097 2.137233 2.703070 4.045069 4.878300 16 H 2.137229 3.486092 4.663660 4.878301 4.045069 6 7 8 9 10 6 C 0.000000 7 C 2.441555 0.000000 8 C 3.780081 2.940191 0.000000 9 H 3.922417 4.657687 2.637564 0.000000 10 H 3.393175 5.304443 4.572985 2.493244 0.000000 11 H 2.133911 4.572988 5.304439 4.305006 2.457289 12 H 1.090082 2.637567 4.657686 5.012359 4.305005 13 H 3.451938 1.080217 2.696984 4.922657 6.001558 14 H 4.218883 2.697000 1.080217 3.717760 5.560114 15 H 4.663662 4.019738 1.079606 2.438943 4.766324 16 H 2.703069 1.079602 4.019734 5.613168 5.937016 11 12 13 14 15 11 H 0.000000 12 H 2.493241 0.000000 13 H 5.560111 3.717762 0.000000 14 H 6.001565 4.922671 2.077041 0.000000 15 H 5.937014 5.613170 3.718833 1.799562 0.000000 16 H 4.766325 2.438946 1.799568 3.718845 5.099239 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.620316 -0.743749 0.001010 2 6 0 0.620316 0.743747 0.000966 3 6 0 -0.690594 1.416206 0.001418 4 6 0 -1.848847 0.729054 -0.000760 5 6 0 -1.848846 -0.729053 -0.001104 6 6 0 -0.690594 -1.416207 0.000905 7 6 0 1.750365 -1.470096 0.000047 8 6 0 1.750363 1.470095 -0.000634 9 1 0 -0.675181 2.506179 0.002696 10 1 0 -2.816243 1.228645 -0.002286 11 1 0 -2.816242 -1.228644 -0.002996 12 1 0 -0.675184 -2.506179 0.001676 13 1 0 2.740617 -1.038513 -0.002584 14 1 0 2.740619 1.038528 -0.003778 15 1 0 1.763370 2.549621 -0.002272 16 1 0 1.763373 -2.549618 -0.001545 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2186498 2.3558243 1.3602321 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6698575605 Hartrees. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "H:\downloads\Year 3\Elective 1- Transition States\Excercise 3\Reactant\o-xylylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893363. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872918663905E-01 A.U. after 9 cycles NFock= 8 Conv=0.94D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000128267 -0.000135631 0.000041393 2 6 -0.000129417 0.000136045 0.000041716 3 6 -0.000031918 -0.000064658 0.000058812 4 6 -0.000036450 -0.000064313 0.000035849 5 6 -0.000036761 0.000064297 0.000037119 6 6 -0.000031795 0.000064001 0.000058817 7 6 0.000464265 0.000229063 -0.000057001 8 6 0.000464859 -0.000231849 -0.000059633 9 1 0.000008597 0.000023283 -0.000006998 10 1 0.000014564 0.000014888 -0.000050680 11 1 0.000014540 -0.000014945 -0.000050913 12 1 0.000008557 -0.000022504 -0.000007353 13 1 -0.000177144 -0.000022726 -0.000000526 14 1 -0.000177366 0.000023615 0.000000453 15 1 -0.000113168 0.000042791 -0.000019989 16 1 -0.000113097 -0.000041354 -0.000021065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000464859 RMS 0.000125024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000245684 RMS 0.000062526 Search for a local minimum. Step number 2 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -6.04D-06 DEPred=-7.49D-06 R= 8.07D-01 TightC=F SS= 1.41D+00 RLast= 2.01D-02 DXNew= 5.0454D-01 6.0300D-02 Trust test= 8.07D-01 RLast= 2.01D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.01033 0.01367 0.01589 0.01769 0.01846 Eigenvalues --- 0.02027 0.02075 0.02182 0.02414 0.02799 Eigenvalues --- 0.02836 0.02836 0.04159 0.14727 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16057 0.22000 0.22425 0.24445 0.24910 Eigenvalues --- 0.25000 0.32549 0.32945 0.34062 0.34787 Eigenvalues --- 0.34799 0.34913 0.35003 0.35170 0.35849 Eigenvalues --- 0.35993 0.36006 0.36775 0.53135 0.54834 Eigenvalues --- 0.56417 0.58270 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-6.72561750D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83757 0.16243 Iteration 1 RMS(Cart)= 0.00113110 RMS(Int)= 0.00000131 Iteration 2 RMS(Cart)= 0.00000154 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81096 0.00006 0.00010 -0.00002 0.00008 2.81104 R2 2.78418 0.00007 -0.00003 0.00021 0.00018 2.78436 R3 2.53857 0.00024 0.00006 0.00026 0.00032 2.53888 R4 2.78418 0.00007 -0.00003 0.00021 0.00018 2.78436 R5 2.53856 0.00025 0.00006 0.00026 0.00032 2.53888 R6 2.54499 0.00001 -0.00001 0.00004 0.00002 2.54501 R7 2.05996 -0.00002 0.00004 -0.00013 -0.00009 2.05987 R8 2.75542 0.00006 0.00006 0.00003 0.00009 2.75551 R9 2.05750 -0.00005 0.00011 -0.00029 -0.00019 2.05732 R10 2.54499 0.00001 -0.00001 0.00004 0.00003 2.54501 R11 2.05750 -0.00005 0.00011 -0.00029 -0.00019 2.05732 R12 2.05996 -0.00002 0.00004 -0.00013 -0.00008 2.05987 R13 2.04131 -0.00012 0.00030 -0.00080 -0.00050 2.04082 R14 2.04015 -0.00004 0.00009 -0.00026 -0.00016 2.03999 R15 2.04131 -0.00012 0.00030 -0.00080 -0.00050 2.04082 R16 2.04016 -0.00004 0.00009 -0.00026 -0.00017 2.03999 A1 2.04477 -0.00001 0.00000 -0.00003 -0.00003 2.04473 A2 2.14206 0.00005 -0.00003 0.00023 0.00020 2.14226 A3 2.09636 -0.00004 0.00003 -0.00020 -0.00017 2.09619 A4 2.04477 -0.00001 0.00000 -0.00003 -0.00003 2.04473 A5 2.14206 0.00005 -0.00003 0.00023 0.00020 2.14226 A6 2.09635 -0.00004 0.00003 -0.00019 -0.00016 2.09619 A7 2.13217 0.00001 -0.00001 0.00005 0.00004 2.13221 A8 2.03063 -0.00002 0.00005 -0.00016 -0.00011 2.03051 A9 2.12039 0.00001 -0.00004 0.00012 0.00008 2.12047 A10 2.10625 0.00000 0.00001 -0.00001 0.00000 2.10624 A11 2.12944 -0.00001 -0.00002 -0.00001 -0.00002 2.12941 A12 2.04750 0.00001 0.00001 0.00002 0.00003 2.04753 A13 2.10625 0.00000 0.00001 -0.00002 -0.00001 2.10624 A14 2.04750 0.00001 0.00001 0.00002 0.00003 2.04753 A15 2.12944 -0.00001 -0.00002 -0.00001 -0.00002 2.12941 A16 2.13217 0.00001 -0.00001 0.00005 0.00004 2.13221 A17 2.03063 -0.00002 0.00005 -0.00017 -0.00012 2.03051 A18 2.12039 0.00001 -0.00004 0.00012 0.00008 2.12047 A19 2.15932 -0.00005 0.00024 -0.00068 -0.00045 2.15887 A20 2.15411 -0.00005 0.00002 -0.00030 -0.00028 2.15384 A21 1.96975 0.00010 -0.00026 0.00099 0.00073 1.97048 A22 2.15933 -0.00005 0.00024 -0.00070 -0.00046 2.15888 A23 2.15411 -0.00005 0.00002 -0.00030 -0.00028 2.15384 A24 1.96973 0.00010 -0.00026 0.00100 0.00074 1.97047 D1 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D2 -3.14010 -0.00002 0.00029 -0.00162 -0.00134 -3.14144 D3 3.14108 0.00002 -0.00028 0.00162 0.00134 -3.14077 D4 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D5 0.00165 -0.00002 -0.00010 -0.00062 -0.00072 0.00093 D6 -3.14084 0.00001 0.00040 -0.00039 0.00001 -3.14083 D7 -3.13901 -0.00004 0.00017 -0.00220 -0.00202 -3.14103 D8 0.00169 -0.00001 0.00068 -0.00197 -0.00129 0.00040 D9 -0.00195 0.00008 0.00094 0.00056 0.00150 -0.00045 D10 -3.13980 -0.00008 -0.00101 -0.00101 -0.00202 3.14136 D11 3.13865 0.00010 0.00065 0.00223 0.00288 3.14152 D12 0.00080 -0.00006 -0.00130 0.00066 -0.00065 0.00015 D13 -0.00229 0.00002 0.00010 0.00062 0.00073 -0.00157 D14 3.14025 -0.00001 -0.00040 0.00039 0.00000 3.14024 D15 3.13829 0.00004 -0.00018 0.00220 0.00202 3.14031 D16 -0.00236 0.00001 -0.00068 0.00197 0.00129 -0.00107 D17 0.00197 -0.00008 -0.00093 -0.00056 -0.00149 0.00048 D18 3.13983 0.00008 0.00100 0.00100 0.00200 -3.14135 D19 -3.13855 -0.00010 -0.00064 -0.00222 -0.00286 -3.14141 D20 -0.00070 0.00006 0.00130 -0.00066 0.00063 -0.00006 D21 0.00206 -0.00002 -0.00011 -0.00064 -0.00075 0.00131 D22 -3.13957 -0.00003 -0.00020 -0.00094 -0.00113 -3.14071 D23 -3.14052 0.00001 0.00042 -0.00040 0.00002 -3.14051 D24 0.00103 -0.00001 0.00033 -0.00070 -0.00037 0.00066 D25 0.00013 0.00000 0.00000 0.00000 0.00000 0.00014 D26 -3.14150 -0.00001 -0.00009 -0.00028 -0.00037 3.14132 D27 -3.14142 0.00001 0.00008 0.00028 0.00037 -3.14105 D28 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D29 -0.00201 0.00002 0.00011 0.00064 0.00075 -0.00127 D30 3.14052 -0.00001 -0.00042 0.00040 -0.00002 3.14050 D31 3.13962 0.00003 0.00020 0.00094 0.00114 3.14076 D32 -0.00103 0.00001 -0.00033 0.00070 0.00037 -0.00066 Item Value Threshold Converged? Maximum Force 0.000246 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.002702 0.001800 NO RMS Displacement 0.001131 0.001200 YES Predicted change in Energy=-1.126222D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.942493 0.743984 -1.012044 2 6 0 -0.942060 -0.743555 -1.011800 3 6 0 -1.967436 -1.416179 -0.195008 4 6 0 -2.872604 -0.729171 0.527805 5 6 0 -2.872788 0.728981 0.527867 6 6 0 -1.967891 1.416279 -0.195010 7 6 0 -0.059280 1.470787 -1.716840 8 6 0 -0.058052 -1.470076 -1.715889 9 1 0 -1.955816 -2.506104 -0.205519 10 1 0 -3.628639 -1.228866 1.131088 11 1 0 -3.628870 1.228434 1.131292 12 1 0 -1.956553 2.506207 -0.205435 13 1 0 0.714966 1.039187 -2.333739 14 1 0 0.716288 -1.038233 -2.332499 15 1 0 -0.048100 -2.549518 -1.723670 16 1 0 -0.049958 2.550231 -1.724974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487539 0.000000 3 C 2.526729 1.473420 0.000000 4 C 2.875178 2.469330 1.346762 0.000000 5 C 2.469329 2.875178 2.438016 1.458152 0.000000 6 C 1.473420 2.526729 2.832458 2.438016 1.346762 7 C 1.343520 2.485899 3.780424 4.218180 3.674889 8 C 2.485899 1.343519 2.441666 3.674889 4.218179 9 H 3.498625 2.187319 1.090037 2.129731 3.441579 10 H 3.962389 3.470620 2.133826 1.088685 2.183655 11 H 3.470619 3.962389 3.393142 2.183656 1.088685 12 H 2.187319 3.498625 3.922415 3.441579 2.129731 13 H 2.140372 2.769734 4.218799 4.917945 4.599673 14 H 2.769739 2.140374 3.451678 4.599674 4.917947 15 H 3.486188 2.137154 2.702798 4.044827 4.878200 16 H 2.137152 3.486186 4.663682 4.878199 4.044826 6 7 8 9 10 6 C 0.000000 7 C 2.441666 0.000000 8 C 3.780424 2.940864 0.000000 9 H 3.922415 4.657961 2.637438 0.000000 10 H 3.393142 5.304634 4.573024 2.493229 0.000000 11 H 2.133825 4.573025 5.304633 4.304991 2.457300 12 H 1.090037 2.637439 4.657962 5.012311 4.304990 13 H 3.451678 1.079954 2.697350 4.922548 6.001332 14 H 4.218804 2.697355 1.079953 3.717368 5.559781 15 H 4.663684 4.020327 1.079516 2.438452 4.765923 16 H 2.702796 1.079515 4.020326 5.613160 5.936802 11 12 13 14 15 11 H 0.000000 12 H 2.493228 0.000000 13 H 5.559780 3.717369 0.000000 14 H 6.001335 4.922554 2.077421 0.000000 15 H 5.936804 5.613162 3.719309 1.799706 0.000000 16 H 4.765922 2.438450 1.799710 3.719314 5.099750 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.620397 -0.743770 -0.000012 2 6 0 0.620398 0.743769 -0.000052 3 6 0 -0.690618 1.416229 0.000788 4 6 0 -1.848888 0.729077 -0.000220 5 6 0 -1.848889 -0.729075 -0.000566 6 6 0 -0.690620 -1.416229 0.000274 7 6 0 1.750445 -1.470433 0.000199 8 6 0 1.750445 1.470431 -0.000480 9 1 0 -0.675116 2.506155 0.002069 10 1 0 -2.816183 1.228651 -0.000414 11 1 0 -2.816184 -1.228649 -0.001123 12 1 0 -0.675119 -2.506156 0.001048 13 1 0 2.740351 -1.038709 -0.000053 14 1 0 2.740352 1.038712 -0.001260 15 1 0 1.762943 2.549874 -0.000297 16 1 0 1.762939 -2.549875 0.000442 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2180358 2.3557492 1.3600967 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6664759224 Hartrees. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "H:\downloads\Year 3\Elective 1- Transition States\Excercise 3\Reactant\o-xylylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893363. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872906408601E-01 A.U. after 9 cycles NFock= 8 Conv=0.65D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000072522 -0.000064821 0.000000609 2 6 -0.000072652 0.000064941 0.000001276 3 6 0.000013969 0.000002076 0.000030114 4 6 0.000006547 -0.000026934 -0.000016431 5 6 0.000006265 0.000026952 -0.000016153 6 6 0.000014392 -0.000002032 0.000030488 7 6 0.000087491 0.000063626 -0.000043104 8 6 0.000087947 -0.000064713 -0.000043519 9 1 0.000011696 0.000003310 0.000009343 10 1 -0.000006524 -0.000003365 -0.000005404 11 1 -0.000006510 0.000003291 -0.000005488 12 1 0.000011597 -0.000003266 0.000009154 13 1 -0.000005421 -0.000032289 -0.000002350 14 1 -0.000005382 0.000032862 -0.000002434 15 1 -0.000035610 0.000006186 0.000027079 16 1 -0.000035282 -0.000005823 0.000026820 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087947 RMS 0.000034613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054666 RMS 0.000017011 Search for a local minimum. Step number 3 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.23D-06 DEPred=-1.13D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 7.28D-03 DXNew= 5.0454D-01 2.1835D-02 Trust test= 1.09D+00 RLast= 7.28D-03 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.01033 0.01298 0.01589 0.01769 0.01973 Eigenvalues --- 0.02023 0.02075 0.02182 0.02299 0.02801 Eigenvalues --- 0.02836 0.02836 0.04250 0.13017 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16100 0.22000 0.22433 0.24445 0.24854 Eigenvalues --- 0.25000 0.32551 0.34062 0.34350 0.34787 Eigenvalues --- 0.34831 0.34913 0.35061 0.35182 0.35849 Eigenvalues --- 0.36006 0.36016 0.36736 0.53135 0.54917 Eigenvalues --- 0.56417 0.56757 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-6.15763053D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.11599 -0.10219 -0.01380 Iteration 1 RMS(Cart)= 0.00045309 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81104 -0.00004 0.00000 -0.00014 -0.00014 2.81091 R2 2.78436 -0.00001 0.00002 -0.00002 0.00000 2.78437 R3 2.53888 0.00005 0.00003 0.00011 0.00014 2.53902 R4 2.78436 -0.00001 0.00002 -0.00002 0.00000 2.78437 R5 2.53888 0.00005 0.00003 0.00011 0.00014 2.53902 R6 2.54501 -0.00002 0.00000 -0.00003 -0.00002 2.54499 R7 2.05987 0.00000 -0.00001 -0.00002 -0.00003 2.05984 R8 2.75551 0.00002 0.00001 0.00007 0.00007 2.75558 R9 2.05732 0.00000 -0.00003 0.00000 -0.00003 2.05728 R10 2.54501 -0.00002 0.00000 -0.00003 -0.00002 2.54499 R11 2.05732 0.00000 -0.00003 0.00000 -0.00003 2.05728 R12 2.05987 0.00000 -0.00001 -0.00002 -0.00003 2.05984 R13 2.04082 0.00001 -0.00008 -0.00001 -0.00009 2.04073 R14 2.03999 -0.00001 -0.00003 -0.00003 -0.00006 2.03993 R15 2.04082 0.00001 -0.00008 0.00000 -0.00009 2.04073 R16 2.03999 -0.00001 -0.00003 -0.00003 -0.00006 2.03993 A1 2.04473 0.00001 0.00000 0.00002 0.00002 2.04475 A2 2.14226 0.00000 0.00003 0.00003 0.00006 2.14232 A3 2.09619 -0.00001 -0.00002 -0.00005 -0.00007 2.09612 A4 2.04473 0.00001 0.00000 0.00002 0.00002 2.04475 A5 2.14226 0.00000 0.00003 0.00003 0.00005 2.14232 A6 2.09619 -0.00001 -0.00002 -0.00005 -0.00007 2.09612 A7 2.13221 0.00000 0.00001 -0.00001 0.00000 2.13221 A8 2.03051 0.00000 -0.00002 -0.00003 -0.00004 2.03047 A9 2.12047 0.00000 0.00001 0.00003 0.00005 2.12051 A10 2.10624 0.00000 0.00000 -0.00002 -0.00002 2.10623 A11 2.12941 0.00000 0.00000 -0.00001 -0.00001 2.12940 A12 2.04753 0.00000 0.00000 0.00002 0.00003 2.04756 A13 2.10624 0.00000 0.00000 -0.00002 -0.00002 2.10623 A14 2.04753 0.00000 0.00000 0.00002 0.00003 2.04756 A15 2.12941 0.00000 0.00000 -0.00001 -0.00001 2.12940 A16 2.13221 0.00000 0.00001 -0.00001 0.00000 2.13221 A17 2.03051 0.00000 -0.00002 -0.00003 -0.00005 2.03047 A18 2.12047 0.00000 0.00001 0.00003 0.00005 2.12051 A19 2.15887 -0.00001 -0.00007 -0.00011 -0.00018 2.15869 A20 2.15384 -0.00004 -0.00003 -0.00028 -0.00032 2.15352 A21 1.97048 0.00005 0.00011 0.00039 0.00050 1.97098 A22 2.15888 -0.00001 -0.00007 -0.00012 -0.00019 2.15869 A23 2.15384 -0.00004 -0.00003 -0.00028 -0.00032 2.15352 A24 1.97047 0.00005 0.00011 0.00040 0.00051 1.97098 D1 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D2 -3.14144 0.00001 -0.00018 0.00070 0.00052 -3.14091 D3 -3.14077 -0.00001 0.00018 -0.00070 -0.00052 -3.14129 D4 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D5 0.00093 -0.00002 -0.00007 -0.00096 -0.00104 -0.00011 D6 -3.14083 -0.00001 -0.00003 -0.00065 -0.00069 -3.14151 D7 -3.14103 0.00000 -0.00025 -0.00028 -0.00053 -3.14156 D8 0.00040 0.00000 -0.00021 0.00003 -0.00018 0.00022 D9 -0.00045 0.00001 0.00009 0.00049 0.00058 0.00013 D10 3.14136 0.00001 -0.00015 0.00043 0.00028 -3.14155 D11 3.14152 0.00000 0.00028 -0.00024 0.00004 3.14157 D12 0.00015 -0.00001 0.00004 -0.00030 -0.00026 -0.00011 D13 -0.00157 0.00002 0.00008 0.00096 0.00103 -0.00053 D14 3.14024 0.00001 0.00003 0.00066 0.00069 3.14093 D15 3.14031 0.00000 0.00025 0.00028 0.00053 3.14084 D16 -0.00107 0.00000 0.00021 -0.00002 0.00019 -0.00088 D17 0.00048 -0.00001 -0.00009 -0.00048 -0.00058 -0.00009 D18 -3.14135 -0.00001 0.00015 -0.00042 -0.00028 3.14156 D19 -3.14141 0.00000 -0.00028 0.00023 -0.00004 -3.14146 D20 -0.00006 0.00001 -0.00004 0.00029 0.00026 0.00019 D21 0.00131 -0.00002 -0.00008 -0.00099 -0.00107 0.00024 D22 -3.14071 -0.00001 -0.00011 -0.00056 -0.00067 -3.14138 D23 -3.14051 -0.00001 -0.00003 -0.00068 -0.00071 -3.14121 D24 0.00066 -0.00001 -0.00007 -0.00024 -0.00031 0.00035 D25 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D26 3.14132 0.00000 -0.00004 0.00041 0.00038 -3.14149 D27 -3.14105 0.00000 0.00004 -0.00041 -0.00038 -3.14143 D28 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D29 -0.00127 0.00002 0.00008 0.00099 0.00107 -0.00020 D30 3.14050 0.00001 0.00003 0.00067 0.00070 3.14120 D31 3.14076 0.00001 0.00011 0.00056 0.00068 3.14143 D32 -0.00066 0.00001 0.00007 0.00024 0.00031 -0.00035 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001392 0.001800 YES RMS Displacement 0.000453 0.001200 YES Predicted change in Energy=-1.341322D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4875 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4734 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3435 -DE/DX = 0.0001 ! ! R4 R(2,3) 1.4734 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3435 -DE/DX = 0.0001 ! ! R6 R(3,4) 1.3468 -DE/DX = 0.0 ! ! R7 R(3,9) 1.09 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4582 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0887 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3468 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0887 -DE/DX = 0.0 ! ! R12 R(6,12) 1.09 -DE/DX = 0.0 ! ! R13 R(7,13) 1.08 -DE/DX = 0.0 ! ! R14 R(7,16) 1.0795 -DE/DX = 0.0 ! ! R15 R(8,14) 1.08 -DE/DX = 0.0 ! ! R16 R(8,15) 1.0795 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.1546 -DE/DX = 0.0 ! ! A2 A(2,1,7) 122.7425 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.1029 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.1546 -DE/DX = 0.0 ! ! A5 A(1,2,8) 122.7425 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.1028 -DE/DX = 0.0 ! ! A7 A(2,3,4) 122.1664 -DE/DX = 0.0 ! ! A8 A(2,3,9) 116.3398 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4938 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.6789 -DE/DX = 0.0 ! ! A11 A(3,4,10) 122.0064 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.3148 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.6789 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.3148 -DE/DX = 0.0 ! ! A15 A(6,5,11) 122.0063 -DE/DX = 0.0 ! ! A16 A(1,6,5) 122.1664 -DE/DX = 0.0 ! ! A17 A(1,6,12) 116.3398 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4937 -DE/DX = 0.0 ! ! A19 A(1,7,13) 123.6942 -DE/DX = 0.0 ! ! A20 A(1,7,16) 123.4057 -DE/DX = 0.0 ! ! A21 A(13,7,16) 112.9001 -DE/DX = 0.0001 ! ! A22 A(2,8,14) 123.6945 -DE/DX = 0.0 ! ! A23 A(2,8,15) 123.4058 -DE/DX = 0.0 ! ! A24 A(14,8,15) 112.8997 -DE/DX = 0.0001 ! ! D1 D(6,1,2,3) 0.0258 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.991 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.9528 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0304 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0532 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.9561 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.9676 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.023 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) -0.026 -DE/DX = 0.0 ! ! D10 D(2,1,7,16) -180.0135 -DE/DX = 0.0 ! ! D11 D(6,1,7,13) 179.9961 -DE/DX = 0.0 ! ! D12 D(6,1,7,16) 0.0086 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -0.0897 -DE/DX = 0.0 ! ! D14 D(1,2,3,9) 179.9226 -DE/DX = 0.0 ! ! D15 D(8,2,3,4) 179.9266 -DE/DX = 0.0 ! ! D16 D(8,2,3,9) -0.0611 -DE/DX = 0.0 ! ! D17 D(1,2,8,14) 0.0276 -DE/DX = 0.0 ! ! D18 D(1,2,8,15) 180.0138 -DE/DX = 0.0 ! ! D19 D(3,2,8,14) -179.9897 -DE/DX = 0.0 ! ! D20 D(3,2,8,15) -0.0035 -DE/DX = 0.0 ! ! D21 D(2,3,4,5) 0.0752 -DE/DX = 0.0 ! ! D22 D(2,3,4,10) -179.9492 -DE/DX = 0.0 ! ! D23 D(9,3,4,5) -179.9377 -DE/DX = 0.0 ! ! D24 D(9,3,4,10) 0.0379 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) 0.0078 -DE/DX = 0.0 ! ! D26 D(3,4,5,11) -180.0158 -DE/DX = 0.0 ! ! D27 D(10,4,5,6) -179.9689 -DE/DX = 0.0 ! ! D28 D(10,4,5,11) 0.0075 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) -0.0726 -DE/DX = 0.0 ! ! D30 D(4,5,6,12) 179.9372 -DE/DX = 0.0 ! ! D31 D(11,5,6,1) 179.9521 -DE/DX = 0.0 ! ! D32 D(11,5,6,12) -0.0381 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.942493 0.743984 -1.012044 2 6 0 -0.942060 -0.743555 -1.011800 3 6 0 -1.967436 -1.416179 -0.195008 4 6 0 -2.872604 -0.729171 0.527805 5 6 0 -2.872788 0.728981 0.527867 6 6 0 -1.967891 1.416279 -0.195010 7 6 0 -0.059280 1.470787 -1.716840 8 6 0 -0.058052 -1.470076 -1.715889 9 1 0 -1.955816 -2.506104 -0.205519 10 1 0 -3.628639 -1.228866 1.131088 11 1 0 -3.628870 1.228434 1.131292 12 1 0 -1.956553 2.506207 -0.205435 13 1 0 0.714966 1.039187 -2.333739 14 1 0 0.716288 -1.038233 -2.332499 15 1 0 -0.048100 -2.549518 -1.723670 16 1 0 -0.049958 2.550231 -1.724974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487539 0.000000 3 C 2.526729 1.473420 0.000000 4 C 2.875178 2.469330 1.346762 0.000000 5 C 2.469329 2.875178 2.438016 1.458152 0.000000 6 C 1.473420 2.526729 2.832458 2.438016 1.346762 7 C 1.343520 2.485899 3.780424 4.218180 3.674889 8 C 2.485899 1.343519 2.441666 3.674889 4.218179 9 H 3.498625 2.187319 1.090037 2.129731 3.441579 10 H 3.962389 3.470620 2.133826 1.088685 2.183655 11 H 3.470619 3.962389 3.393142 2.183656 1.088685 12 H 2.187319 3.498625 3.922415 3.441579 2.129731 13 H 2.140372 2.769734 4.218799 4.917945 4.599673 14 H 2.769739 2.140374 3.451678 4.599674 4.917947 15 H 3.486188 2.137154 2.702798 4.044827 4.878200 16 H 2.137152 3.486186 4.663682 4.878199 4.044826 6 7 8 9 10 6 C 0.000000 7 C 2.441666 0.000000 8 C 3.780424 2.940864 0.000000 9 H 3.922415 4.657961 2.637438 0.000000 10 H 3.393142 5.304634 4.573024 2.493229 0.000000 11 H 2.133825 4.573025 5.304633 4.304991 2.457300 12 H 1.090037 2.637439 4.657962 5.012311 4.304990 13 H 3.451678 1.079954 2.697350 4.922548 6.001332 14 H 4.218804 2.697355 1.079953 3.717368 5.559781 15 H 4.663684 4.020327 1.079516 2.438452 4.765923 16 H 2.702796 1.079515 4.020326 5.613160 5.936802 11 12 13 14 15 11 H 0.000000 12 H 2.493228 0.000000 13 H 5.559780 3.717369 0.000000 14 H 6.001335 4.922554 2.077421 0.000000 15 H 5.936804 5.613162 3.719309 1.799706 0.000000 16 H 4.765922 2.438450 1.799710 3.719314 5.099750 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.620397 -0.743770 -0.000012 2 6 0 0.620398 0.743769 -0.000052 3 6 0 -0.690618 1.416229 0.000788 4 6 0 -1.848888 0.729077 -0.000220 5 6 0 -1.848889 -0.729075 -0.000566 6 6 0 -0.690620 -1.416229 0.000274 7 6 0 1.750445 -1.470433 0.000199 8 6 0 1.750445 1.470431 -0.000480 9 1 0 -0.675116 2.506155 0.002069 10 1 0 -2.816183 1.228651 -0.000414 11 1 0 -2.816184 -1.228649 -0.001123 12 1 0 -0.675119 -2.506156 0.001048 13 1 0 2.740351 -1.038709 -0.000053 14 1 0 2.740352 1.038712 -0.001260 15 1 0 1.762943 2.549874 -0.000297 16 1 0 1.762939 -2.549875 0.000442 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2180358 2.3557492 1.3600967 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.08632 -1.00942 -0.98689 -0.89956 -0.83295 Alpha occ. eigenvalues -- -0.76411 -0.71659 -0.62564 -0.60218 -0.58935 Alpha occ. eigenvalues -- -0.52462 -0.52047 -0.50330 -0.48949 -0.48378 Alpha occ. eigenvalues -- -0.44508 -0.42332 -0.39636 -0.39492 -0.31571 Alpha virt. eigenvalues -- -0.02501 0.04201 0.04230 0.09831 0.14374 Alpha virt. eigenvalues -- 0.14644 0.15760 0.17106 0.19249 0.20050 Alpha virt. eigenvalues -- 0.20137 0.21489 0.21791 0.22057 0.22226 Alpha virt. eigenvalues -- 0.22521 0.22716 0.23028 0.23122 0.24285 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.08632 -1.00942 -0.98689 -0.89956 -0.83295 1 1 C 1S 0.39199 -0.30080 -0.30433 0.14476 -0.16614 2 1PX -0.05116 -0.18270 0.00275 0.16521 0.24530 3 1PY 0.04421 -0.01644 0.20405 -0.09604 -0.06973 4 1PZ 0.00002 -0.00002 -0.00004 0.00004 -0.00005 5 2 C 1S 0.39199 -0.30080 0.30433 -0.14476 -0.16614 6 1PX -0.05116 -0.18270 -0.00275 -0.16521 0.24530 7 1PY -0.04421 0.01644 0.20405 -0.09604 0.06973 8 1PZ 0.00003 0.00004 0.00002 0.00008 -0.00014 9 3 C 1S 0.35013 0.13723 0.37810 0.28296 -0.21155 10 1PX 0.00344 -0.17977 0.03911 -0.19293 -0.15748 11 1PY -0.11790 -0.05534 -0.00094 -0.01403 0.01199 12 1PZ -0.00012 -0.00005 -0.00007 -0.00004 -0.00003 13 4 C 1S 0.33429 0.36961 0.17344 0.28917 0.28443 14 1PX 0.11560 0.02839 0.08438 0.07219 -0.19075 15 1PY -0.04674 -0.06063 0.11961 0.18981 -0.12394 16 1PZ 0.00006 0.00004 0.00008 0.00013 -0.00011 17 5 C 1S 0.33429 0.36961 -0.17344 -0.28917 0.28443 18 1PX 0.11560 0.02839 -0.08438 -0.07219 -0.19075 19 1PY 0.04674 0.06063 0.11961 0.18981 0.12394 20 1PZ 0.00010 0.00007 -0.00005 -0.00005 -0.00007 21 6 C 1S 0.35013 0.13723 -0.37810 -0.28296 -0.21155 22 1PX 0.00344 -0.17977 -0.03912 0.19293 -0.15747 23 1PY 0.11790 0.05534 -0.00094 -0.01403 -0.01199 24 1PZ -0.00006 -0.00006 0.00004 0.00008 -0.00004 25 7 C 1S 0.18955 -0.33458 -0.30698 0.34884 0.29554 26 1PX -0.08809 0.06596 0.11074 -0.03690 0.10980 27 1PY 0.06204 -0.08584 -0.00853 0.00931 -0.00965 28 1PZ -0.00001 0.00003 0.00001 -0.00001 -0.00003 29 8 C 1S 0.18955 -0.33458 0.30698 -0.34884 0.29554 30 1PX -0.08809 0.06596 -0.11074 0.03690 0.10980 31 1PY -0.06204 0.08584 -0.00853 0.00931 0.00966 32 1PZ 0.00003 -0.00003 0.00004 0.00000 -0.00007 33 9 H 1S 0.10972 0.03187 0.17482 0.11646 -0.08730 34 10 H 1S 0.09872 0.14314 0.06984 0.14222 0.19344 35 11 H 1S 0.09872 0.14314 -0.06984 -0.14222 0.19344 36 12 H 1S 0.10972 0.03187 -0.17482 -0.11646 -0.08730 37 13 H 1S 0.06830 -0.14965 -0.09083 0.13844 0.19991 38 14 H 1S 0.06830 -0.14965 0.09083 -0.13844 0.19991 39 15 H 1S 0.06309 -0.11399 0.13958 -0.15522 0.14326 40 16 H 1S 0.06309 -0.11399 -0.13958 0.15522 0.14326 6 7 8 9 10 O O O O O Eigenvalues -- -0.76411 -0.71659 -0.62564 -0.60218 -0.58935 1 1 C 1S 0.22572 -0.19674 -0.09977 -0.02534 -0.21247 2 1PX 0.03484 0.16367 -0.13664 0.17011 -0.14849 3 1PY 0.30883 0.11171 0.08520 0.25913 0.08047 4 1PZ -0.00007 -0.00002 -0.00007 -0.00010 0.00000 5 2 C 1S 0.22572 0.19674 -0.09977 -0.02535 0.21247 6 1PX 0.03484 -0.16366 -0.13664 0.17010 0.14850 7 1PY -0.30883 0.11171 -0.08520 -0.25913 0.08047 8 1PZ -0.00007 0.00017 -0.00007 -0.00011 -0.00022 9 3 C 1S -0.27469 0.14270 -0.00852 0.07175 -0.17408 10 1PX 0.03766 0.28508 -0.06660 -0.28404 -0.02435 11 1PY -0.20848 0.01811 -0.28324 0.09935 -0.21986 12 1PZ -0.00016 0.00008 -0.00025 0.00014 -0.00042 13 4 C 1S 0.09115 -0.23900 -0.02955 -0.02953 0.18604 14 1PX -0.10726 0.08582 0.35382 0.11238 -0.14409 15 1PY -0.20441 -0.14436 -0.13961 0.30649 0.08106 16 1PZ -0.00018 -0.00004 0.00009 0.00032 -0.00014 17 5 C 1S 0.09116 0.23900 -0.02955 -0.02953 -0.18604 18 1PX -0.10726 -0.08582 0.35381 0.11238 0.14410 19 1PY 0.20441 -0.14436 0.13960 -0.30649 0.08106 20 1PZ -0.00010 -0.00005 0.00017 0.00016 0.00016 21 6 C 1S -0.27469 -0.14270 -0.00852 0.07175 0.17408 22 1PX 0.03765 -0.28508 -0.06660 -0.28404 0.02434 23 1PY 0.20848 0.01811 0.28324 -0.09935 -0.21986 24 1PZ -0.00009 -0.00010 -0.00014 0.00000 0.00025 25 7 C 1S -0.17154 0.25634 0.08899 -0.03319 0.03282 26 1PX -0.05843 0.21615 0.26023 0.18565 0.26363 27 1PY 0.17952 -0.06777 -0.09446 0.29039 -0.24921 28 1PZ -0.00004 0.00001 -0.00002 -0.00010 0.00007 29 8 C 1S -0.17154 -0.25634 0.08899 -0.03319 -0.03282 30 1PX -0.05843 -0.21615 0.26024 0.18565 -0.26363 31 1PY -0.17952 -0.06777 0.09446 -0.29039 -0.24921 32 1PZ 0.00000 0.00014 -0.00019 -0.00015 0.00003 33 9 H 1S -0.25024 0.07863 -0.18665 0.09015 -0.24457 34 10 H 1S 0.04314 -0.19634 -0.26433 0.01020 0.20810 35 11 H 1S 0.04315 0.19634 -0.26433 0.01020 -0.20810 36 12 H 1S -0.25024 -0.07863 -0.18665 0.09015 0.24457 37 13 H 1S -0.07733 0.21248 0.18365 0.17959 0.11031 38 14 H 1S -0.07733 -0.21248 0.18365 0.17959 -0.11031 39 15 H 1S -0.18708 -0.16685 0.10412 -0.19941 -0.19282 40 16 H 1S -0.18708 0.16685 0.10412 -0.19941 0.19282 11 12 13 14 15 O O O O O Eigenvalues -- -0.52462 -0.52047 -0.50330 -0.48949 -0.48378 1 1 C 1S 0.04429 0.05563 0.00969 -0.00046 0.06539 2 1PX -0.17420 -0.31502 0.15117 0.00013 0.01678 3 1PY 0.01934 0.23695 0.04279 -0.00067 0.17628 4 1PZ -0.00006 0.00019 0.00031 0.41187 0.00224 5 2 C 1S -0.04429 0.05563 -0.00969 -0.00033 0.06539 6 1PX 0.17421 -0.31502 -0.15117 0.00033 0.01678 7 1PY 0.01934 -0.23694 0.04279 0.00065 -0.17628 8 1PZ 0.00011 0.00034 0.00038 0.41188 0.00218 9 3 C 1S -0.06593 0.02589 -0.07050 0.00037 -0.07025 10 1PX 0.03286 0.20799 0.10487 0.00090 -0.19895 11 1PY 0.45489 0.05474 -0.10535 0.00068 -0.16519 12 1PZ 0.00064 0.00026 0.00000 0.36466 0.00171 13 4 C 1S -0.02986 -0.05118 0.06317 0.00009 -0.01584 14 1PX -0.30923 -0.28033 -0.13740 -0.00004 0.01294 15 1PY 0.02596 0.07388 0.01608 -0.00263 0.39488 16 1PZ 0.00003 -0.00004 0.00006 0.35647 0.00214 17 5 C 1S 0.02987 -0.05118 -0.06317 0.00010 -0.01584 18 1PX 0.30923 -0.28033 0.13740 -0.00014 0.01295 19 1PY 0.02596 -0.07388 0.01609 0.00246 -0.39488 20 1PZ 0.00014 -0.00012 0.00038 0.35647 0.00196 21 6 C 1S 0.06593 0.02589 0.07050 0.00030 -0.07025 22 1PX -0.03286 0.20798 -0.10486 0.00081 -0.19896 23 1PY 0.45489 -0.05473 -0.10535 -0.00091 0.16518 24 1PZ -0.00034 0.00019 0.00037 0.36466 0.00177 25 7 C 1S 0.02306 -0.02348 0.03968 -0.00018 0.02882 26 1PX 0.14689 0.33686 0.17542 0.00040 -0.13752 27 1PY -0.02969 -0.12027 0.45636 0.00115 -0.29344 28 1PZ -0.00004 0.00014 0.00007 0.26513 0.00159 29 8 C 1S -0.02306 -0.02348 -0.03968 -0.00008 0.02882 30 1PX -0.14690 0.33685 -0.17542 0.00095 -0.13752 31 1PY -0.02970 0.12027 0.45635 -0.00184 0.29345 32 1PZ 0.00021 -0.00006 0.00041 0.26513 0.00160 33 9 H 1S 0.29614 0.06035 -0.10451 0.00102 -0.16446 34 10 H 1S 0.19257 0.18441 0.13454 -0.00090 0.12227 35 11 H 1S -0.19258 0.18441 -0.13454 -0.00085 0.12227 36 12 H 1S -0.29614 0.06035 0.10451 0.00106 -0.16446 37 13 H 1S 0.09651 0.18686 0.24678 0.00058 -0.18455 38 14 H 1S -0.09652 0.18686 -0.24678 0.00107 -0.18455 39 15 H 1S -0.02611 0.08298 0.30740 -0.00136 0.23302 40 16 H 1S 0.02611 0.08298 -0.30741 -0.00089 0.23301 16 17 18 19 20 O O O O O Eigenvalues -- -0.44508 -0.42332 -0.39636 -0.39492 -0.31571 1 1 C 1S -0.06397 0.02320 0.00005 -0.00008 -0.00009 2 1PX 0.29196 0.12197 -0.00014 0.00003 0.00007 3 1PY 0.01287 0.37178 -0.00042 -0.00022 0.00001 4 1PZ -0.00008 -0.00092 -0.36019 -0.34974 0.23235 5 2 C 1S 0.06397 0.02320 0.00005 0.00006 0.00007 6 1PX -0.29196 0.12197 -0.00039 0.00004 -0.00015 7 1PY 0.01287 -0.37178 0.00040 0.00011 0.00004 8 1PZ 0.00005 -0.00067 -0.36021 0.34972 -0.23235 9 3 C 1S 0.02342 -0.02988 0.00004 0.00003 0.00001 10 1PX 0.34205 -0.11538 0.00017 0.00007 -0.00004 11 1PY -0.04994 0.29123 -0.00050 -0.00082 -0.00043 12 1PZ -0.00024 0.00042 0.22555 0.43015 0.36644 13 4 C 1S 0.02576 0.01979 -0.00011 0.00010 0.00001 14 1PX -0.29235 0.06094 -0.00038 -0.00016 -0.00024 15 1PY -0.00807 -0.28084 0.00004 -0.00002 -0.00019 16 1PZ -0.00041 0.00004 0.44475 0.26135 0.32267 17 5 C 1S -0.02576 0.01979 -0.00009 -0.00009 -0.00001 18 1PX 0.29235 0.06094 -0.00038 0.00017 0.00026 19 1PY -0.00807 0.28084 -0.00026 -0.00011 -0.00002 20 1PZ 0.00016 -0.00001 0.44477 -0.26132 -0.32267 21 6 C 1S -0.02342 -0.02988 0.00000 0.00000 -0.00002 22 1PX -0.34205 -0.11538 0.00005 0.00011 0.00008 23 1PY -0.04995 -0.29123 0.00038 -0.00036 -0.00030 24 1PZ -0.00008 -0.00007 0.22558 -0.43014 -0.36644 25 7 C 1S 0.03693 -0.02482 0.00003 -0.00004 0.00004 26 1PX -0.30505 -0.02264 -0.00002 -0.00002 0.00002 27 1PY -0.06954 -0.20305 0.00009 -0.00006 0.00018 28 1PZ -0.00001 -0.00063 -0.34865 -0.35267 0.45565 29 8 C 1S -0.03693 -0.02482 -0.00001 0.00006 -0.00001 30 1PX 0.30505 -0.02265 -0.00020 0.00019 -0.00030 31 1PY -0.06954 0.20305 -0.00002 -0.00013 0.00011 32 1PZ -0.00031 -0.00038 -0.34867 0.35264 -0.45565 33 9 H 1S -0.02505 0.24147 -0.00021 -0.00028 -0.00001 34 10 H 1S 0.23251 -0.14928 0.00019 0.00015 0.00009 35 11 H 1S -0.23251 -0.14928 0.00016 -0.00004 -0.00008 36 12 H 1S 0.02506 0.24147 -0.00022 0.00006 0.00004 37 13 H 1S -0.21125 -0.11560 0.00010 0.00002 0.00001 38 14 H 1S 0.21125 -0.11560 0.00008 0.00003 -0.00001 39 15 H 1S -0.07548 0.16747 -0.00009 -0.00004 0.00002 40 16 H 1S 0.07548 0.16747 -0.00014 -0.00004 -0.00004 21 22 23 24 25 V V V V V Eigenvalues -- -0.02501 0.04201 0.04230 0.09831 0.14374 1 1 C 1S 0.00008 -0.00005 0.00009 -0.00013 0.11723 2 1PX -0.00006 0.00000 -0.00009 -0.00014 0.11658 3 1PY -0.00002 -0.00012 -0.00014 -0.00028 0.49754 4 1PZ -0.24646 -0.37401 -0.35486 0.44470 0.00017 5 2 C 1S 0.00005 -0.00004 -0.00009 0.00011 -0.11723 6 1PX -0.00018 -0.00015 0.00029 -0.00020 -0.11659 7 1PY 0.00003 0.00003 -0.00010 -0.00030 0.49754 8 1PZ -0.24646 -0.37396 0.35491 -0.44470 -0.00020 9 3 C 1S 0.00000 0.00006 0.00004 0.00002 -0.06716 10 1PX 0.00006 0.00000 0.00007 -0.00008 -0.08123 11 1PY 0.00042 -0.00054 -0.00032 -0.00050 0.18323 12 1PZ -0.36683 0.42613 0.24830 0.34501 0.00061 13 4 C 1S -0.00002 -0.00006 0.00013 0.00009 -0.08001 14 1PX -0.00018 0.00008 0.00028 0.00007 0.02051 15 1PY -0.00024 0.00014 0.00014 -0.00018 0.29149 16 1PZ 0.33208 -0.25465 -0.46478 -0.33399 -0.00020 17 5 C 1S -0.00001 -0.00005 -0.00011 -0.00013 0.08001 18 1PX -0.00021 0.00014 -0.00031 -0.00018 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-0.00016 17 5 C 1S -0.00992 -0.18148 0.15370 0.17685 0.34101 18 1PX 0.12788 -0.03523 -0.12016 0.35734 0.15428 19 1PY -0.01620 -0.36624 0.37423 -0.11150 -0.03259 20 1PZ 0.00018 -0.00016 -0.00006 0.00022 0.00016 21 6 C 1S 0.17195 -0.11860 -0.15495 -0.27694 -0.21004 22 1PX 0.39285 -0.16435 -0.36031 0.15772 0.21179 23 1PY 0.15109 -0.12382 -0.02850 -0.28526 -0.10632 24 1PZ -0.00010 0.00013 -0.00014 0.00027 0.00012 25 7 C 1S -0.05395 -0.06423 -0.03827 -0.12445 -0.16854 26 1PX 0.15187 0.03535 -0.01828 0.07694 0.26107 27 1PY -0.01321 0.01898 -0.05304 -0.17316 -0.14067 28 1PZ -0.00006 -0.00003 -0.00003 0.00006 0.00005 29 8 C 1S -0.05395 0.06423 0.03827 -0.12445 0.16853 30 1PX 0.15187 -0.03535 0.01828 0.07694 -0.26104 31 1PY 0.01321 0.01898 -0.05304 0.17316 -0.14065 32 1PZ -0.00006 0.00003 0.00000 0.00004 0.00011 33 9 H 1S 0.00561 0.03605 -0.13245 -0.06874 -0.06649 34 10 H 1S 0.16746 0.07660 0.07820 0.13025 0.15821 35 11 H 1S 0.16746 -0.07660 -0.07820 0.13025 -0.15825 36 12 H 1S 0.00561 -0.03605 0.13245 -0.06874 0.06646 37 13 H 1S -0.13990 0.01133 0.10524 0.11207 -0.05381 38 14 H 1S -0.13990 -0.01133 -0.10524 0.11207 0.05380 39 15 H 1S 0.05637 -0.11011 0.04021 -0.09035 0.00835 40 16 H 1S 0.05637 0.11011 -0.04021 -0.09035 -0.00836 31 32 33 34 35 V V V V V Eigenvalues -- 0.20137 0.21489 0.21791 0.22057 0.22226 1 1 C 1S -0.19104 0.19758 0.12453 -0.12269 0.00936 2 1PX -0.19712 0.23371 0.15819 0.05826 0.04682 3 1PY 0.12610 -0.12617 -0.09964 0.13819 -0.04879 4 1PZ -0.00004 0.00007 0.00005 -0.00004 0.00000 5 2 C 1S -0.19107 -0.19758 0.12453 -0.12269 -0.00936 6 1PX -0.19715 -0.23371 0.15820 0.05826 -0.04683 7 1PY -0.12611 -0.12617 0.09964 -0.13820 -0.04879 8 1PZ 0.00015 0.00001 -0.00002 -0.00008 0.00002 9 3 C 1S -0.18029 -0.12840 -0.09784 0.24215 -0.24863 10 1PX 0.04091 0.18356 -0.09724 0.03339 0.07291 11 1PY -0.10623 0.07650 -0.31471 0.10572 -0.15761 12 1PZ -0.00022 0.00010 -0.00036 0.00010 -0.00017 13 4 C 1S -0.12878 0.30577 -0.08775 -0.07196 -0.08819 14 1PX 0.24461 -0.04493 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-0.30947 0.01551 0.05908 0.21633 35 11 H 1S 0.33584 0.30947 0.01550 0.05907 -0.21633 36 12 H 1S 0.24084 -0.02317 0.35611 -0.26507 -0.31043 37 13 H 1S 0.08076 -0.11756 0.15124 0.34550 -0.24117 38 14 H 1S 0.08077 0.11755 0.15125 0.34551 0.24114 39 15 H 1S 0.05251 0.06924 -0.24917 -0.19759 -0.21189 40 16 H 1S 0.05251 -0.06925 -0.24916 -0.19757 0.21190 36 37 38 39 40 V V V V V Eigenvalues -- 0.22521 0.22716 0.23028 0.23122 0.24285 1 1 C 1S 0.09659 -0.03242 0.08531 -0.14617 -0.00812 2 1PX -0.03149 0.10882 0.09634 -0.10382 -0.20761 3 1PY -0.05739 -0.05364 0.23305 0.14362 0.06728 4 1PZ 0.00003 0.00002 -0.00005 -0.00006 0.00001 5 2 C 1S 0.09659 0.03242 -0.08529 -0.14618 0.00812 6 1PX -0.03149 -0.10882 -0.09632 -0.10383 0.20761 7 1PY 0.05739 -0.05364 0.23307 -0.14359 0.06728 8 1PZ 0.00006 0.00000 0.00009 0.00003 -0.00009 9 3 C 1S 0.11360 -0.02167 -0.19980 -0.08227 0.10511 10 1PX -0.19638 0.05016 -0.01991 0.17369 -0.01001 11 1PY 0.09197 0.33529 -0.13892 0.00889 -0.08480 12 1PZ 0.00004 0.00037 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0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PX 1.07584 27 1PY 0.00000 1.11886 28 1PZ 0.00000 0.00000 1.04769 29 8 C 1S 0.00000 0.00000 0.00000 1.12369 30 1PX 0.00000 0.00000 0.00000 0.00000 1.07584 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PY 1.11886 32 1PZ 0.00000 1.04769 33 9 H 1S 0.00000 0.00000 0.84926 34 10 H 1S 0.00000 0.00000 0.00000 0.85387 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.85387 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.84926 37 13 H 1S 0.00000 0.84180 38 14 H 1S 0.00000 0.00000 0.84180 39 15 H 1S 0.00000 0.00000 0.00000 0.84359 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.84359 Gross orbital populations: 1 1 1 C 1S 1.08953 2 1PX 0.94793 3 1PY 0.94899 4 1PZ 0.95138 5 2 C 1S 1.08953 6 1PX 0.94793 7 1PY 0.94899 8 1PZ 0.95138 9 3 C 1S 1.11381 10 1PX 0.97900 11 1PY 1.07029 12 1PZ 1.00633 13 4 C 1S 1.10713 14 1PX 1.04554 15 1PY 0.99087 16 1PZ 0.99461 17 5 C 1S 1.10713 18 1PX 1.04554 19 1PY 0.99087 20 1PZ 0.99461 21 6 C 1S 1.11381 22 1PX 0.97900 23 1PY 1.07029 24 1PZ 1.00633 25 7 C 1S 1.12369 26 1PX 1.07584 27 1PY 1.11886 28 1PZ 1.04769 29 8 C 1S 1.12369 30 1PX 1.07584 31 1PY 1.11886 32 1PZ 1.04769 33 9 H 1S 0.84926 34 10 H 1S 0.85387 35 11 H 1S 0.85387 36 12 H 1S 0.84926 37 13 H 1S 0.84180 38 14 H 1S 0.84180 39 15 H 1S 0.84359 40 16 H 1S 0.84359 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.937826 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.937825 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169424 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.138151 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.138151 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169424 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.366073 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.366074 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849263 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853873 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.853873 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849263 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.841800 0.000000 0.000000 0.000000 14 H 0.000000 0.841800 0.000000 0.000000 15 H 0.000000 0.000000 0.843591 0.000000 16 H 0.000000 0.000000 0.000000 0.843591 Mulliken charges: 1 1 C 0.062174 2 C 0.062175 3 C -0.169424 4 C -0.138151 5 C -0.138151 6 C -0.169424 7 C -0.366073 8 C -0.366074 9 H 0.150737 10 H 0.146127 11 H 0.146127 12 H 0.150737 13 H 0.158200 14 H 0.158200 15 H 0.156409 16 H 0.156409 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.062174 2 C 0.062175 3 C -0.018686 4 C 0.007976 5 C 0.007976 6 C -0.018686 7 C -0.051464 8 C -0.051465 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2462 Y= 0.0000 Z= 0.0002 Tot= 0.2462 N-N= 1.866664759224D+02 E-N=-3.231299784950D+02 KE=-2.480825564833D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.086319 -1.081322 2 O -1.009424 -1.000135 3 O -0.986891 -0.982684 4 O -0.899559 -0.888593 5 O -0.832946 -0.832224 6 O -0.764115 -0.752317 7 O -0.716590 -0.712492 8 O -0.625641 -0.604300 9 O -0.602175 -0.556546 10 O -0.589354 -0.589840 11 O -0.524619 -0.505931 12 O -0.520473 -0.476473 13 O -0.503303 -0.506205 14 O -0.489485 -0.472686 15 O -0.483785 -0.468007 16 O -0.445080 -0.422635 17 O -0.423323 -0.419219 18 O -0.396358 -0.399904 19 O -0.394921 -0.395016 20 O -0.315706 -0.337598 21 V -0.025015 -0.291013 22 V 0.042011 -0.252201 23 V 0.042298 -0.247876 24 V 0.098307 -0.215643 25 V 0.143739 -0.196709 26 V 0.146440 -0.192318 27 V 0.157599 -0.207698 28 V 0.171055 -0.177246 29 V 0.192485 -0.180390 30 V 0.200496 -0.188902 31 V 0.201372 -0.206661 32 V 0.214892 -0.188813 33 V 0.217909 -0.200691 34 V 0.220566 -0.217492 35 V 0.222256 -0.214199 36 V 0.225215 -0.215709 37 V 0.227157 -0.182080 38 V 0.230277 -0.198171 39 V 0.231221 -0.221409 40 V 0.242853 -0.220060 Total kinetic energy from orbitals=-2.480825564833D+01 1|1|UNPC-DESKTOP-P6DQMDV|FOpt|RPM6|ZDO|C8H8|JOS|30-Nov-2017|0||# opt f req pm6 pop=full geom=connectivity gfprint integral=grid=ultrafine||Ti tle Card Required||0,1|C,-0.9424929098,0.7439836026,-1.0120435293|C,-0 .9420603585,-0.7435554484,-1.0118001292|C,-1.9674361514,-1.4161790864, -0.1950081853|C,-2.8726042174,-0.7291712475,0.5278049311|C,-2.87278761 67,0.7289806137,0.5278672746|C,-1.9678914944,1.416278638,-0.1950101784 |C,-0.0592803969,1.4707871714,-1.7168401154|C,-0.0580523205,-1.4700763 716,-1.7158893475|H,-1.9558157644,-2.5061037949,-0.2055187868|H,-3.628 6392369,-1.2288662779,1.1310875666|H,-3.6288695181,1.228433918,1.13129 17643|H,-1.9565526719,2.5062070776,-0.2054348968|H,0.7149656799,1.0391 867134,-2.3337386669|H,0.716287771,-1.0382333768,-2.3324989653|H,-0.04 80996401,-2.5495182025,-1.7236696731|H,-0.0499581538,2.5502310711,-1.7 249740625||Version=IA32W-G09RevD.01|State=1-A|HF=0.0872906|RMSD=6.483e -009|RMSF=3.461e-005|Dipole=-0.0757937,-0.0000135,0.0603257|PG=C01 [X( C8H8)]||@ FIREWORKS ENDED AND SPECTATORS GONE AWAY.... AH, HOW VAST AND DARK SHIKI Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 30 17:24:35 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\downloads\Year 3\Elective 1- Transition States\Excercise 3\Reactant\o-xylylene.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.9424929098,0.7439836026,-1.0120435293 C,0,-0.9420603585,-0.7435554484,-1.0118001292 C,0,-1.9674361514,-1.4161790864,-0.1950081853 C,0,-2.8726042174,-0.7291712475,0.5278049311 C,0,-2.8727876167,0.7289806137,0.5278672746 C,0,-1.9678914944,1.416278638,-0.1950101784 C,0,-0.0592803969,1.4707871714,-1.7168401154 C,0,-0.0580523205,-1.4700763716,-1.7158893475 H,0,-1.9558157644,-2.5061037949,-0.2055187868 H,0,-3.6286392369,-1.2288662779,1.1310875666 H,0,-3.6288695181,1.228433918,1.1312917643 H,0,-1.9565526719,2.5062070776,-0.2054348968 H,0,0.7149656799,1.0391867134,-2.3337386669 H,0,0.716287771,-1.0382333768,-2.3324989653 H,0,-0.0480996401,-2.5495182025,-1.7236696731 H,0,-0.0499581538,2.5502310711,-1.7249740625 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4875 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4734 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3435 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4734 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3435 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3468 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.09 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4582 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0887 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3468 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0887 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.09 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.08 calculate D2E/DX2 analytically ! ! R14 R(7,16) 1.0795 calculate D2E/DX2 analytically ! ! R15 R(8,14) 1.08 calculate D2E/DX2 analytically ! ! R16 R(8,15) 1.0795 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.1546 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 122.7425 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.1029 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.1546 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 122.7425 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.1028 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 122.1664 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 116.3398 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.4938 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.6789 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 122.0064 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.3148 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.6789 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.3148 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 122.0063 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 122.1664 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 116.3398 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.4937 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 123.6942 calculate D2E/DX2 analytically ! ! A20 A(1,7,16) 123.4057 calculate D2E/DX2 analytically ! ! A21 A(13,7,16) 112.9001 calculate D2E/DX2 analytically ! ! A22 A(2,8,14) 123.6945 calculate D2E/DX2 analytically ! ! A23 A(2,8,15) 123.4058 calculate D2E/DX2 analytically ! ! A24 A(14,8,15) 112.8997 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0258 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.991 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.9528 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0304 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0532 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.9561 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.9676 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 0.023 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) -0.026 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,16) 179.9865 calculate D2E/DX2 analytically ! ! D11 D(6,1,7,13) 179.9961 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,16) 0.0086 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) -0.0897 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,9) 179.9226 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,4) 179.9266 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,9) -0.0611 calculate D2E/DX2 analytically ! ! D17 D(1,2,8,14) 0.0276 calculate D2E/DX2 analytically ! ! D18 D(1,2,8,15) -179.9862 calculate D2E/DX2 analytically ! ! D19 D(3,2,8,14) -179.9897 calculate D2E/DX2 analytically ! ! D20 D(3,2,8,15) -0.0035 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,5) 0.0752 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,10) -179.9492 calculate D2E/DX2 analytically ! ! D23 D(9,3,4,5) -179.9377 calculate D2E/DX2 analytically ! ! D24 D(9,3,4,10) 0.0379 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,6) 0.0078 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,11) 179.9842 calculate D2E/DX2 analytically ! ! D27 D(10,4,5,6) -179.9689 calculate D2E/DX2 analytically ! ! D28 D(10,4,5,11) 0.0075 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,1) -0.0726 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,12) 179.9372 calculate D2E/DX2 analytically ! ! D31 D(11,5,6,1) 179.9521 calculate D2E/DX2 analytically ! ! D32 D(11,5,6,12) -0.0381 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.942493 0.743984 -1.012044 2 6 0 -0.942060 -0.743555 -1.011800 3 6 0 -1.967436 -1.416179 -0.195008 4 6 0 -2.872604 -0.729171 0.527805 5 6 0 -2.872788 0.728981 0.527867 6 6 0 -1.967891 1.416279 -0.195010 7 6 0 -0.059280 1.470787 -1.716840 8 6 0 -0.058052 -1.470076 -1.715889 9 1 0 -1.955816 -2.506104 -0.205519 10 1 0 -3.628639 -1.228866 1.131088 11 1 0 -3.628870 1.228434 1.131292 12 1 0 -1.956553 2.506207 -0.205435 13 1 0 0.714966 1.039187 -2.333739 14 1 0 0.716288 -1.038233 -2.332499 15 1 0 -0.048100 -2.549518 -1.723670 16 1 0 -0.049958 2.550231 -1.724974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487539 0.000000 3 C 2.526729 1.473420 0.000000 4 C 2.875178 2.469330 1.346762 0.000000 5 C 2.469329 2.875178 2.438016 1.458152 0.000000 6 C 1.473420 2.526729 2.832458 2.438016 1.346762 7 C 1.343520 2.485899 3.780424 4.218180 3.674889 8 C 2.485899 1.343519 2.441666 3.674889 4.218179 9 H 3.498625 2.187319 1.090037 2.129731 3.441579 10 H 3.962389 3.470620 2.133826 1.088685 2.183655 11 H 3.470619 3.962389 3.393142 2.183656 1.088685 12 H 2.187319 3.498625 3.922415 3.441579 2.129731 13 H 2.140372 2.769734 4.218799 4.917945 4.599673 14 H 2.769739 2.140374 3.451678 4.599674 4.917947 15 H 3.486188 2.137154 2.702798 4.044827 4.878200 16 H 2.137152 3.486186 4.663682 4.878199 4.044826 6 7 8 9 10 6 C 0.000000 7 C 2.441666 0.000000 8 C 3.780424 2.940864 0.000000 9 H 3.922415 4.657961 2.637438 0.000000 10 H 3.393142 5.304634 4.573024 2.493229 0.000000 11 H 2.133825 4.573025 5.304633 4.304991 2.457300 12 H 1.090037 2.637439 4.657962 5.012311 4.304990 13 H 3.451678 1.079954 2.697350 4.922548 6.001332 14 H 4.218804 2.697355 1.079953 3.717368 5.559781 15 H 4.663684 4.020327 1.079516 2.438452 4.765923 16 H 2.702796 1.079515 4.020326 5.613160 5.936802 11 12 13 14 15 11 H 0.000000 12 H 2.493228 0.000000 13 H 5.559780 3.717369 0.000000 14 H 6.001335 4.922554 2.077421 0.000000 15 H 5.936804 5.613162 3.719309 1.799706 0.000000 16 H 4.765922 2.438450 1.799710 3.719314 5.099750 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.620397 -0.743770 -0.000012 2 6 0 0.620398 0.743769 -0.000052 3 6 0 -0.690618 1.416229 0.000788 4 6 0 -1.848888 0.729077 -0.000220 5 6 0 -1.848889 -0.729075 -0.000566 6 6 0 -0.690620 -1.416229 0.000274 7 6 0 1.750445 -1.470433 0.000199 8 6 0 1.750445 1.470431 -0.000480 9 1 0 -0.675116 2.506155 0.002069 10 1 0 -2.816183 1.228651 -0.000414 11 1 0 -2.816184 -1.228649 -0.001123 12 1 0 -0.675119 -2.506156 0.001048 13 1 0 2.740351 -1.038709 -0.000053 14 1 0 2.740352 1.038712 -0.001260 15 1 0 1.762943 2.549874 -0.000297 16 1 0 1.762939 -2.549875 0.000442 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2180358 2.3557492 1.3600967 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.172380606329 -1.405521782047 -0.000022726097 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.172382276014 1.405519791783 -0.000098660061 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.305079780603 2.676284816649 0.001489555114 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -3.493892390422 1.377755580000 -0.000415540356 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -3.493893075352 -1.377752044566 -0.001069210940 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -1.305082493133 -2.676284546527 0.000518418040 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 25 - 28 3.307860840501 -2.778715264454 0.000375746538 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 29 - 32 3.307861919017 2.778712052758 -0.000907521149 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 33 - 33 -1.275784445732 4.735947090674 0.003909752069 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 34 - 34 -5.321814770395 2.321814459536 -0.000781575509 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 35 - 35 -5.321816314010 -2.321809779781 -0.002122446820 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -1.275790485208 -4.735947658421 0.001980935896 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 5.178512240210 -1.962875070687 -0.000099285865 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 5.178515363540 1.962880793882 -0.002380691205 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 39 - 39 3.331479002965 4.818564435274 -0.000562110623 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 3.331471994529 -4.818565892048 0.000835055525 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6664759224 Hartrees. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "H:\downloads\Year 3\Elective 1- Transition States\Excercise 3\Reactant\o-xylylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893363. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872906408602E-01 A.U. after 2 cycles NFock= 1 Conv=0.61D-09 -V/T= 1.0035 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=874793. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.51D-01 Max=4.75D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.28D-02 Max=4.99D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=1.14D-02 Max=7.20D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.44D-03 Max=8.89D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.73D-04 Max=1.19D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=2.34D-05 Max=1.74D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 43 RMS=2.99D-06 Max=2.05D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 33 RMS=4.99D-07 Max=2.47D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 8 RMS=4.91D-08 Max=2.70D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=6.75D-09 Max=4.01D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 74.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.08632 -1.00942 -0.98689 -0.89956 -0.83295 Alpha occ. eigenvalues -- -0.76411 -0.71659 -0.62564 -0.60218 -0.58935 Alpha occ. eigenvalues -- -0.52462 -0.52047 -0.50330 -0.48949 -0.48378 Alpha occ. eigenvalues -- -0.44508 -0.42332 -0.39636 -0.39492 -0.31571 Alpha virt. eigenvalues -- -0.02501 0.04201 0.04230 0.09831 0.14374 Alpha virt. eigenvalues -- 0.14644 0.15760 0.17106 0.19249 0.20050 Alpha virt. eigenvalues -- 0.20137 0.21489 0.21791 0.22057 0.22226 Alpha virt. eigenvalues -- 0.22521 0.22716 0.23028 0.23122 0.24285 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.08632 -1.00942 -0.98689 -0.89956 -0.83295 1 1 C 1S 0.39199 -0.30080 -0.30433 0.14476 -0.16614 2 1PX -0.05116 -0.18270 0.00275 0.16521 0.24530 3 1PY 0.04421 -0.01644 0.20405 -0.09604 -0.06973 4 1PZ 0.00002 -0.00002 -0.00004 0.00004 -0.00005 5 2 C 1S 0.39199 -0.30080 0.30433 -0.14476 -0.16614 6 1PX -0.05116 -0.18270 -0.00275 -0.16521 0.24530 7 1PY -0.04421 0.01644 0.20405 -0.09604 0.06973 8 1PZ 0.00003 0.00004 0.00002 0.00008 -0.00014 9 3 C 1S 0.35013 0.13723 0.37810 0.28296 -0.21155 10 1PX 0.00344 -0.17977 0.03911 -0.19293 -0.15748 11 1PY -0.11790 -0.05534 -0.00094 -0.01403 0.01199 12 1PZ -0.00012 -0.00005 -0.00007 -0.00004 -0.00003 13 4 C 1S 0.33429 0.36961 0.17344 0.28917 0.28443 14 1PX 0.11560 0.02839 0.08438 0.07219 -0.19075 15 1PY -0.04674 -0.06063 0.11961 0.18981 -0.12394 16 1PZ 0.00006 0.00004 0.00008 0.00013 -0.00011 17 5 C 1S 0.33429 0.36961 -0.17344 -0.28917 0.28443 18 1PX 0.11560 0.02839 -0.08438 -0.07219 -0.19075 19 1PY 0.04674 0.06063 0.11961 0.18981 0.12394 20 1PZ 0.00010 0.00007 -0.00005 -0.00005 -0.00007 21 6 C 1S 0.35013 0.13723 -0.37810 -0.28296 -0.21155 22 1PX 0.00344 -0.17977 -0.03912 0.19293 -0.15747 23 1PY 0.11790 0.05534 -0.00094 -0.01403 -0.01199 24 1PZ -0.00006 -0.00006 0.00004 0.00008 -0.00004 25 7 C 1S 0.18955 -0.33458 -0.30698 0.34884 0.29554 26 1PX -0.08809 0.06596 0.11074 -0.03690 0.10980 27 1PY 0.06204 -0.08584 -0.00853 0.00931 -0.00965 28 1PZ -0.00001 0.00003 0.00001 -0.00001 -0.00003 29 8 C 1S 0.18955 -0.33458 0.30698 -0.34884 0.29554 30 1PX -0.08809 0.06596 -0.11074 0.03690 0.10980 31 1PY -0.06204 0.08584 -0.00853 0.00931 0.00966 32 1PZ 0.00003 -0.00003 0.00004 0.00000 -0.00007 33 9 H 1S 0.10972 0.03187 0.17482 0.11646 -0.08730 34 10 H 1S 0.09872 0.14314 0.06984 0.14222 0.19344 35 11 H 1S 0.09872 0.14314 -0.06984 -0.14222 0.19344 36 12 H 1S 0.10972 0.03187 -0.17482 -0.11646 -0.08730 37 13 H 1S 0.06830 -0.14965 -0.09083 0.13844 0.19991 38 14 H 1S 0.06830 -0.14965 0.09083 -0.13844 0.19991 39 15 H 1S 0.06309 -0.11399 0.13958 -0.15522 0.14326 40 16 H 1S 0.06309 -0.11399 -0.13958 0.15522 0.14326 6 7 8 9 10 O O O O O Eigenvalues -- -0.76411 -0.71659 -0.62564 -0.60218 -0.58935 1 1 C 1S 0.22572 -0.19674 -0.09977 -0.02534 -0.21247 2 1PX 0.03484 0.16367 -0.13664 0.17011 -0.14849 3 1PY 0.30883 0.11171 0.08520 0.25913 0.08047 4 1PZ -0.00007 -0.00002 -0.00007 -0.00010 0.00000 5 2 C 1S 0.22572 0.19674 -0.09977 -0.02535 0.21247 6 1PX 0.03484 -0.16366 -0.13664 0.17010 0.14850 7 1PY -0.30883 0.11171 -0.08520 -0.25913 0.08047 8 1PZ -0.00007 0.00017 -0.00007 -0.00011 -0.00022 9 3 C 1S -0.27469 0.14270 -0.00852 0.07175 -0.17408 10 1PX 0.03766 0.28508 -0.06660 -0.28404 -0.02435 11 1PY -0.20848 0.01811 -0.28324 0.09935 -0.21986 12 1PZ -0.00016 0.00008 -0.00025 0.00014 -0.00042 13 4 C 1S 0.09115 -0.23900 -0.02955 -0.02953 0.18604 14 1PX -0.10726 0.08582 0.35382 0.11238 -0.14409 15 1PY -0.20441 -0.14436 -0.13961 0.30649 0.08106 16 1PZ -0.00018 -0.00004 0.00009 0.00032 -0.00014 17 5 C 1S 0.09116 0.23900 -0.02955 -0.02953 -0.18604 18 1PX -0.10726 -0.08582 0.35381 0.11238 0.14410 19 1PY 0.20441 -0.14436 0.13960 -0.30649 0.08106 20 1PZ -0.00010 -0.00005 0.00017 0.00016 0.00016 21 6 C 1S -0.27469 -0.14270 -0.00852 0.07175 0.17408 22 1PX 0.03765 -0.28508 -0.06660 -0.28404 0.02434 23 1PY 0.20848 0.01811 0.28324 -0.09935 -0.21986 24 1PZ -0.00009 -0.00010 -0.00014 0.00000 0.00025 25 7 C 1S -0.17154 0.25634 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0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.11381 22 1PX 0.00000 0.97900 23 1PY 0.00000 0.00000 1.07029 24 1PZ 0.00000 0.00000 0.00000 1.00633 25 7 C 1S 0.00000 0.00000 0.00000 0.00000 1.12369 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PX 1.07584 27 1PY 0.00000 1.11886 28 1PZ 0.00000 0.00000 1.04769 29 8 C 1S 0.00000 0.00000 0.00000 1.12369 30 1PX 0.00000 0.00000 0.00000 0.00000 1.07584 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PY 1.11886 32 1PZ 0.00000 1.04769 33 9 H 1S 0.00000 0.00000 0.84926 34 10 H 1S 0.00000 0.00000 0.00000 0.85387 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.85387 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.84926 37 13 H 1S 0.00000 0.84180 38 14 H 1S 0.00000 0.00000 0.84180 39 15 H 1S 0.00000 0.00000 0.00000 0.84359 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.84359 Gross orbital populations: 1 1 1 C 1S 1.08953 2 1PX 0.94793 3 1PY 0.94899 4 1PZ 0.95138 5 2 C 1S 1.08953 6 1PX 0.94793 7 1PY 0.94899 8 1PZ 0.95138 9 3 C 1S 1.11381 10 1PX 0.97900 11 1PY 1.07029 12 1PZ 1.00633 13 4 C 1S 1.10713 14 1PX 1.04554 15 1PY 0.99087 16 1PZ 0.99461 17 5 C 1S 1.10713 18 1PX 1.04554 19 1PY 0.99087 20 1PZ 0.99461 21 6 C 1S 1.11381 22 1PX 0.97900 23 1PY 1.07029 24 1PZ 1.00633 25 7 C 1S 1.12369 26 1PX 1.07584 27 1PY 1.11886 28 1PZ 1.04769 29 8 C 1S 1.12369 30 1PX 1.07584 31 1PY 1.11886 32 1PZ 1.04769 33 9 H 1S 0.84926 34 10 H 1S 0.85387 35 11 H 1S 0.85387 36 12 H 1S 0.84926 37 13 H 1S 0.84180 38 14 H 1S 0.84180 39 15 H 1S 0.84359 40 16 H 1S 0.84359 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.937826 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.937825 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169424 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.138151 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.138151 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169424 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.366073 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.366074 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849263 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853873 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.853873 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849263 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.841800 0.000000 0.000000 0.000000 14 H 0.000000 0.841800 0.000000 0.000000 15 H 0.000000 0.000000 0.843591 0.000000 16 H 0.000000 0.000000 0.000000 0.843591 Mulliken charges: 1 1 C 0.062174 2 C 0.062175 3 C -0.169424 4 C -0.138151 5 C -0.138151 6 C -0.169424 7 C -0.366073 8 C -0.366074 9 H 0.150737 10 H 0.146127 11 H 0.146127 12 H 0.150737 13 H 0.158200 14 H 0.158200 15 H 0.156409 16 H 0.156409 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.062174 2 C 0.062175 3 C -0.018686 4 C 0.007976 5 C 0.007976 6 C -0.018686 7 C -0.051464 8 C -0.051465 APT charges: 1 1 C 0.072333 2 C 0.072335 3 C -0.193733 4 C -0.153140 5 C -0.153139 6 C -0.193733 7 C -0.463453 8 C -0.463455 9 H 0.172889 10 H 0.178363 11 H 0.178363 12 H 0.172889 13 H 0.165560 14 H 0.165560 15 H 0.221157 16 H 0.221157 Sum of APT charges = -0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.072333 2 C 0.072335 3 C -0.020844 4 C 0.025224 5 C 0.025224 6 C -0.020844 7 C -0.076737 8 C -0.076738 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2462 Y= 0.0000 Z= 0.0002 Tot= 0.2462 N-N= 1.866664759224D+02 E-N=-3.231299784934D+02 KE=-2.480825564799D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.086319 -1.081322 2 O -1.009424 -1.000135 3 O -0.986891 -0.982684 4 O -0.899559 -0.888593 5 O -0.832946 -0.832224 6 O -0.764115 -0.752317 7 O -0.716590 -0.712492 8 O -0.625641 -0.604300 9 O -0.602175 -0.556546 10 O -0.589354 -0.589840 11 O -0.524619 -0.505931 12 O -0.520473 -0.476473 13 O -0.503303 -0.506205 14 O -0.489485 -0.472686 15 O -0.483785 -0.468007 16 O -0.445080 -0.422635 17 O -0.423323 -0.419219 18 O -0.396358 -0.399904 19 O -0.394921 -0.395016 20 O -0.315706 -0.337598 21 V -0.025015 -0.291013 22 V 0.042011 -0.252201 23 V 0.042298 -0.247876 24 V 0.098307 -0.215643 25 V 0.143739 -0.196709 26 V 0.146440 -0.192318 27 V 0.157599 -0.207698 28 V 0.171055 -0.177246 29 V 0.192485 -0.180390 30 V 0.200496 -0.188902 31 V 0.201372 -0.206661 32 V 0.214892 -0.188813 33 V 0.217909 -0.200691 34 V 0.220566 -0.217492 35 V 0.222256 -0.214199 36 V 0.225215 -0.215709 37 V 0.227157 -0.182080 38 V 0.230277 -0.198171 39 V 0.231221 -0.221409 40 V 0.242853 -0.220060 Total kinetic energy from orbitals=-2.480825564799D+01 Exact polarizability: 107.317 0.000 101.892 0.020 -0.007 13.022 Approx polarizability: 84.767 0.000 65.476 0.018 -0.002 8.422 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.8463 -0.3474 -0.0032 0.2129 1.0897 1.1794 Low frequencies --- 4.0622 194.4096 337.0725 Diagonal vibrational polarizability: 2.6916166 2.6617400 10.7988235 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 3.9280 194.4096 337.0725 Red. masses -- 3.1295 3.1735 2.5152 Frc consts -- 0.0000 0.0707 0.1684 IR Inten -- 0.0000 0.8167 0.0686 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.15 -0.06 0.00 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 0.15 -0.06 0.00 0.00 3 6 0.00 0.00 0.18 0.00 0.00 0.18 -0.03 0.03 0.00 4 6 0.00 0.00 0.12 0.00 0.00 -0.16 -0.02 0.00 0.00 5 6 0.00 0.00 -0.12 0.00 0.00 -0.16 -0.02 0.00 0.00 6 6 0.00 0.00 -0.18 0.00 0.00 0.18 -0.03 -0.03 0.00 7 6 0.00 0.00 0.23 0.00 0.00 -0.13 0.09 0.23 0.00 8 6 0.00 0.00 -0.23 0.00 0.00 -0.13 0.09 -0.23 0.00 9 1 0.00 0.00 0.35 0.00 0.00 0.40 -0.02 0.03 0.00 10 1 0.00 0.00 0.24 0.00 0.00 -0.34 -0.03 -0.01 0.00 11 1 0.00 0.00 -0.24 0.00 0.00 -0.34 -0.03 0.01 0.00 12 1 0.00 0.00 -0.35 0.00 0.00 0.40 -0.02 -0.03 0.00 13 1 0.00 0.00 0.41 0.00 0.00 -0.28 -0.01 0.49 0.00 14 1 0.00 0.00 -0.41 0.00 0.00 -0.28 -0.01 -0.49 0.00 15 1 0.00 0.00 -0.25 0.00 0.00 -0.22 0.36 -0.24 0.00 16 1 0.00 0.00 0.25 0.00 0.00 -0.22 0.36 0.24 0.00 4 5 6 A A A Frequencies -- 386.2369 410.9140 419.7815 Red. masses -- 2.0937 2.2748 2.9192 Frc consts -- 0.1840 0.2263 0.3031 IR Inten -- 0.0000 9.3067 2.1020 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.10 0.00 0.00 0.20 -0.02 0.19 0.00 2 6 0.00 0.00 -0.10 0.00 0.00 0.20 0.02 0.19 0.00 3 6 0.00 0.00 -0.09 0.00 0.00 -0.11 -0.07 0.02 0.00 4 6 0.00 0.00 0.17 0.00 0.00 0.04 0.00 -0.12 0.00 5 6 0.00 0.00 -0.17 0.00 0.00 0.04 0.00 -0.12 0.00 6 6 0.00 0.00 0.09 0.00 0.00 -0.11 0.07 0.02 0.00 7 6 0.00 0.00 -0.03 0.00 0.00 -0.06 -0.17 -0.04 0.00 8 6 0.00 0.00 0.03 0.00 0.00 -0.06 0.17 -0.04 0.00 9 1 0.00 0.00 -0.10 0.00 0.00 -0.45 -0.22 0.02 0.00 10 1 0.00 0.00 0.58 0.00 0.00 -0.02 -0.04 -0.18 0.00 11 1 0.00 0.00 -0.58 0.00 0.00 -0.02 0.04 -0.18 0.00 12 1 0.00 0.00 0.10 0.00 0.00 -0.45 0.22 0.02 0.00 13 1 0.00 0.00 -0.30 0.00 0.00 0.13 -0.06 -0.32 0.00 14 1 0.00 0.00 0.30 0.00 0.00 0.13 0.06 -0.32 0.00 15 1 0.00 0.00 -0.13 0.00 0.00 -0.47 0.47 -0.05 0.00 16 1 0.00 0.00 0.13 0.00 0.00 -0.47 -0.47 -0.05 0.00 7 8 9 A A A Frequencies -- 473.4956 553.9500 576.3185 Red. masses -- 4.7315 6.8546 1.0734 Frc consts -- 0.6250 1.2393 0.2101 IR Inten -- 0.4051 0.8634 12.3188 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 0.01 0.00 -0.17 -0.02 0.00 0.00 0.00 -0.05 2 6 0.19 0.01 0.00 -0.17 0.02 0.00 0.00 0.00 -0.05 3 6 0.18 -0.11 0.00 0.05 0.36 0.00 0.00 0.00 0.02 4 6 0.17 -0.12 0.00 0.29 0.02 0.00 0.00 0.00 -0.01 5 6 -0.17 -0.12 0.00 0.29 -0.02 0.00 0.00 0.00 -0.01 6 6 -0.18 -0.11 0.00 0.05 -0.36 0.00 0.00 0.00 0.02 7 6 -0.11 0.17 0.00 -0.16 0.02 0.00 0.00 0.00 0.01 8 6 0.11 0.17 0.00 -0.16 -0.02 0.00 0.00 0.00 0.01 9 1 0.08 -0.11 0.00 0.04 0.33 0.00 0.00 0.00 0.25 10 1 0.24 0.04 0.00 0.16 -0.20 0.00 0.00 0.00 0.11 11 1 -0.24 0.04 0.00 0.16 0.20 0.00 0.00 0.00 0.11 12 1 -0.08 -0.11 0.00 0.04 -0.33 0.00 0.00 0.00 0.25 13 1 -0.20 0.40 0.00 -0.17 0.03 0.00 0.00 0.00 0.48 14 1 0.20 0.40 0.00 -0.17 -0.03 0.00 0.00 0.00 0.48 15 1 -0.12 0.18 0.00 -0.16 -0.02 0.00 0.00 0.00 -0.43 16 1 0.12 0.18 0.00 -0.16 0.02 0.00 0.00 0.00 -0.43 10 11 12 A A A Frequencies -- 594.8740 707.7470 805.4700 Red. masses -- 1.1190 2.6664 1.2630 Frc consts -- 0.2333 0.7869 0.4828 IR Inten -- 0.0000 0.0000 73.0431 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 0.00 0.00 0.26 0.00 0.00 -0.06 2 6 0.00 0.00 0.03 0.00 0.00 -0.26 0.00 0.00 -0.06 3 6 0.00 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 0.07 4 6 0.00 0.00 0.04 0.00 0.00 -0.07 0.00 0.00 0.05 5 6 0.00 0.00 -0.04 0.00 0.00 0.07 0.00 0.00 0.05 6 6 0.00 0.00 0.05 0.00 0.00 -0.02 0.00 0.00 0.07 7 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 9 1 0.00 0.00 -0.20 0.00 0.00 0.48 0.00 0.00 -0.32 10 1 0.00 0.00 0.12 0.00 0.00 -0.06 0.00 0.00 -0.60 11 1 0.00 0.00 -0.12 0.00 0.00 0.06 0.00 0.00 -0.60 12 1 0.00 0.00 0.20 0.00 0.00 -0.48 0.00 0.00 -0.32 13 1 0.00 0.00 0.48 0.00 0.00 0.08 0.00 0.00 0.16 14 1 0.00 0.00 -0.48 0.00 0.00 -0.08 0.00 0.00 0.16 15 1 0.00 0.00 0.45 0.00 0.00 0.43 0.00 0.00 -0.06 16 1 0.00 0.00 -0.45 0.00 0.00 -0.43 0.00 0.00 -0.06 13 14 15 A A A Frequencies -- 817.6000 836.5812 895.7865 Red. masses -- 5.9966 3.4499 1.5249 Frc consts -- 2.3618 1.4226 0.7209 IR Inten -- 1.9319 0.7495 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.01 0.00 -0.05 0.16 0.00 0.00 0.00 -0.08 2 6 -0.13 0.01 0.00 -0.05 -0.16 0.00 0.00 0.00 0.08 3 6 0.07 0.23 0.00 0.12 -0.16 0.00 0.00 0.00 -0.10 4 6 0.31 -0.17 0.00 0.06 -0.02 0.00 0.00 0.00 -0.08 5 6 -0.31 -0.17 0.00 0.06 0.02 0.00 0.00 0.00 0.08 6 6 -0.07 0.23 0.00 0.12 0.16 0.00 0.00 0.00 0.10 7 6 0.15 -0.06 0.00 -0.12 0.15 0.00 0.00 0.00 0.00 8 6 -0.15 -0.06 0.00 -0.12 -0.15 0.00 0.00 0.00 0.00 9 1 -0.09 0.21 0.00 0.26 -0.15 0.00 0.00 0.00 0.56 10 1 0.34 -0.05 0.00 0.14 0.11 0.00 0.00 0.00 0.39 11 1 -0.34 -0.05 0.00 0.14 -0.11 0.00 0.00 0.00 -0.39 12 1 0.09 0.21 0.00 0.26 0.15 0.00 0.00 0.00 -0.56 13 1 0.22 -0.23 0.00 -0.03 -0.11 0.00 0.00 0.00 0.10 14 1 -0.22 -0.23 0.00 -0.03 0.11 0.00 0.00 0.00 -0.10 15 1 -0.02 -0.07 0.00 -0.49 -0.13 0.00 0.00 0.00 -0.06 16 1 0.02 -0.07 0.00 -0.49 0.13 0.00 0.00 0.00 0.06 16 17 18 A A A Frequencies -- 951.3938 954.0802 958.9183 Red. masses -- 1.5685 1.5648 1.4496 Frc consts -- 0.8365 0.8392 0.7853 IR Inten -- 5.9417 2.6847 0.0365 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.00 0.03 0.02 0.00 0.00 0.00 0.02 2 6 0.03 -0.01 0.00 -0.03 0.02 0.00 0.00 0.00 0.02 3 6 -0.05 0.08 0.00 0.05 -0.10 0.00 0.00 0.00 -0.11 4 6 -0.04 0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.08 5 6 -0.04 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.08 6 6 -0.05 -0.08 0.00 -0.05 -0.10 0.00 0.00 0.00 -0.11 7 6 0.09 0.08 0.00 0.07 0.08 0.00 0.00 0.00 0.01 8 6 0.09 -0.08 0.00 -0.07 0.08 0.00 0.00 0.00 0.01 9 1 -0.05 0.07 0.00 0.11 -0.08 0.00 0.00 0.00 0.54 10 1 -0.08 -0.05 0.00 0.08 0.16 0.00 0.00 0.00 -0.42 11 1 -0.08 0.05 0.00 -0.08 0.16 0.00 0.00 0.00 -0.42 12 1 -0.05 -0.07 0.00 -0.11 -0.08 0.00 0.00 0.00 0.54 13 1 0.27 -0.45 0.00 0.25 -0.42 0.00 0.00 0.00 -0.10 14 1 0.27 0.45 0.00 -0.25 -0.42 0.00 0.00 0.00 -0.10 15 1 -0.43 -0.04 0.00 0.43 0.04 0.00 0.00 0.00 -0.02 16 1 -0.43 0.04 0.00 -0.43 0.04 0.00 0.00 0.00 -0.02 19 20 21 A A A Frequencies -- 983.7625 1029.2483 1036.8395 Red. masses -- 1.6672 1.3925 1.3613 Frc consts -- 0.9506 0.8691 0.8622 IR Inten -- 0.0000 0.0000 187.9551 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.00 0.00 -0.05 0.00 0.00 -0.04 2 6 0.00 0.00 -0.02 0.00 0.00 0.05 0.00 0.00 -0.04 3 6 0.00 0.00 0.10 0.00 0.00 -0.01 0.00 0.00 0.01 4 6 0.00 0.00 -0.14 0.00 0.00 0.01 0.00 0.00 -0.01 5 6 0.00 0.00 0.14 0.00 0.00 -0.01 0.00 0.00 -0.01 6 6 0.00 0.00 -0.10 0.00 0.00 0.01 0.00 0.00 0.01 7 6 0.00 0.00 0.01 0.00 0.00 0.12 0.00 0.00 0.12 8 6 0.00 0.00 -0.01 0.00 0.00 -0.12 0.00 0.00 0.12 9 1 0.00 0.00 -0.37 0.00 0.00 0.06 0.00 0.00 -0.07 10 1 0.00 0.00 0.57 0.00 0.00 -0.02 0.00 0.00 0.01 11 1 0.00 0.00 -0.57 0.00 0.00 0.02 0.00 0.00 0.01 12 1 0.00 0.00 0.37 0.00 0.00 -0.06 0.00 0.00 -0.07 13 1 0.00 0.00 -0.07 0.00 0.00 -0.49 0.00 0.00 -0.49 14 1 0.00 0.00 0.07 0.00 0.00 0.49 0.00 0.00 -0.49 15 1 0.00 0.00 0.05 0.00 0.00 0.49 0.00 0.00 -0.49 16 1 0.00 0.00 -0.05 0.00 0.00 -0.49 0.00 0.00 -0.49 22 23 24 A A A Frequencies -- 1099.1761 1163.5847 1194.5475 Red. masses -- 1.8779 1.4195 1.0639 Frc consts -- 1.3368 1.1324 0.8945 IR Inten -- 3.3526 16.1338 3.3875 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.00 0.06 0.08 0.00 -0.02 -0.04 0.00 2 6 0.01 -0.03 0.00 -0.06 0.08 0.00 -0.02 0.04 0.00 3 6 0.03 0.06 0.00 0.00 -0.07 0.00 0.02 0.00 0.00 4 6 -0.09 0.16 0.00 0.01 0.01 0.00 0.00 0.00 0.00 5 6 -0.09 -0.16 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 6 6 0.03 -0.06 0.00 0.00 -0.07 0.00 0.02 0.00 0.00 7 6 -0.01 -0.02 0.00 0.00 -0.06 0.00 0.01 0.01 0.00 8 6 -0.01 0.02 0.00 0.00 -0.06 0.00 0.01 -0.01 0.00 9 1 0.58 0.06 0.00 -0.31 -0.05 0.00 -0.30 0.01 0.00 10 1 0.03 0.34 0.00 0.26 0.50 0.00 0.29 0.56 0.00 11 1 0.03 -0.34 0.00 -0.26 0.50 0.00 0.29 -0.56 0.00 12 1 0.58 -0.06 0.00 0.31 -0.05 0.00 -0.30 -0.01 0.00 13 1 -0.03 0.04 0.00 -0.04 0.08 0.00 0.02 -0.04 0.00 14 1 -0.03 -0.04 0.00 0.04 0.08 0.00 0.02 0.04 0.00 15 1 0.07 0.01 0.00 -0.23 -0.03 0.00 -0.04 0.00 0.00 16 1 0.07 -0.01 0.00 0.23 -0.03 0.00 -0.04 0.00 0.00 25 26 27 A A A Frequencies -- 1268.0434 1314.9324 1330.0763 Red. masses -- 1.3563 1.2496 1.1719 Frc consts -- 1.2849 1.2730 1.2215 IR Inten -- 0.0110 7.4180 33.2054 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.09 0.00 0.00 -0.05 0.00 0.06 0.02 0.00 2 6 -0.07 0.09 0.00 0.00 -0.05 0.00 0.06 -0.02 0.00 3 6 0.01 -0.03 0.00 -0.07 0.04 0.00 0.02 0.02 0.00 4 6 0.00 -0.02 0.00 -0.01 -0.05 0.00 -0.02 0.05 0.00 5 6 0.00 -0.02 0.00 0.01 -0.05 0.00 -0.02 -0.05 0.00 6 6 -0.01 -0.03 0.00 0.07 0.04 0.00 0.02 -0.02 0.00 7 6 -0.01 -0.04 0.00 0.01 0.00 0.00 0.02 -0.02 0.00 8 6 0.01 -0.04 0.00 -0.01 0.00 0.00 0.02 0.02 0.00 9 1 0.67 -0.04 0.00 0.16 0.02 0.00 -0.21 0.02 0.00 10 1 0.00 -0.04 0.00 0.17 0.33 0.00 -0.06 -0.04 0.00 11 1 0.00 -0.04 0.00 -0.17 0.33 0.00 -0.06 0.04 0.00 12 1 -0.67 -0.04 0.00 -0.16 0.02 0.00 -0.21 -0.02 0.00 13 1 -0.04 0.08 0.00 -0.14 0.34 0.00 -0.18 0.46 0.00 14 1 0.04 0.08 0.00 0.14 0.34 0.00 -0.18 -0.46 0.00 15 1 -0.14 -0.02 0.00 0.43 -0.01 0.00 -0.44 0.02 0.00 16 1 0.14 -0.02 0.00 -0.43 -0.01 0.00 -0.44 -0.02 0.00 28 29 30 A A A Frequencies -- 1354.6193 1378.1063 1414.8328 Red. masses -- 1.5159 1.7729 6.0052 Frc consts -- 1.6389 1.9839 7.0825 IR Inten -- 2.0652 4.1137 23.3050 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 0.00 -0.04 -0.10 0.00 0.19 0.31 0.00 2 6 -0.07 0.04 0.00 -0.04 0.10 0.00 0.19 -0.31 0.00 3 6 0.08 -0.05 0.00 -0.06 -0.01 0.00 -0.19 0.13 0.00 4 6 0.03 0.05 0.00 0.02 -0.12 0.00 0.00 -0.21 0.00 5 6 -0.03 0.05 0.00 0.02 0.12 0.00 0.00 0.21 0.00 6 6 -0.08 -0.05 0.00 -0.06 0.01 0.00 -0.19 -0.13 0.00 7 6 0.04 -0.05 0.00 0.06 -0.02 0.00 -0.05 -0.02 0.00 8 6 -0.04 -0.05 0.00 0.06 0.02 0.00 -0.05 0.02 0.00 9 1 -0.20 -0.03 0.00 0.53 -0.03 0.00 0.08 0.06 0.00 10 1 -0.15 -0.32 0.00 0.12 0.12 0.00 0.24 0.36 0.00 11 1 0.15 -0.32 0.00 0.12 -0.12 0.00 0.24 -0.36 0.00 12 1 0.20 -0.03 0.00 0.53 0.03 0.00 0.08 -0.06 0.00 13 1 -0.15 0.41 0.00 -0.04 0.19 0.00 -0.06 0.12 0.00 14 1 0.15 0.41 0.00 -0.04 -0.19 0.00 -0.06 -0.12 0.00 15 1 0.34 -0.04 0.00 -0.34 0.04 0.00 0.23 -0.02 0.00 16 1 -0.34 -0.04 0.00 -0.34 -0.04 0.00 0.23 0.02 0.00 31 32 33 A A A Frequencies -- 1715.7550 1748.8020 1748.8205 Red. masses -- 10.1084 9.7309 9.4632 Frc consts -- 17.5325 17.5342 17.0521 IR Inten -- 0.3058 1.3528 0.8893 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.08 0.00 0.37 -0.31 0.00 0.30 -0.17 0.00 2 6 -0.14 -0.08 0.00 0.35 0.30 0.00 -0.33 -0.19 0.00 3 6 0.40 0.18 0.00 0.06 0.06 0.00 -0.23 -0.11 0.00 4 6 -0.31 -0.30 0.00 -0.10 -0.10 0.00 0.26 0.15 0.00 5 6 -0.31 0.30 0.00 -0.12 0.11 0.00 -0.25 0.14 0.00 6 6 0.40 -0.18 0.00 0.08 -0.07 0.00 0.22 -0.11 0.00 7 6 0.07 -0.06 0.00 -0.32 0.21 0.00 -0.27 0.16 0.00 8 6 0.07 0.06 0.00 -0.30 -0.20 0.00 0.29 0.18 0.00 9 1 -0.04 0.17 0.00 0.11 0.07 0.00 -0.04 -0.11 0.00 10 1 -0.22 -0.05 0.00 -0.08 -0.01 0.00 0.05 -0.19 0.00 11 1 -0.22 0.05 0.00 -0.08 -0.01 0.00 -0.04 -0.19 0.00 12 1 -0.04 -0.17 0.00 0.11 -0.08 0.00 0.03 -0.10 0.00 13 1 0.03 0.01 0.00 -0.19 -0.10 0.00 -0.16 -0.09 0.00 14 1 0.03 -0.01 0.00 -0.17 0.09 0.00 0.17 -0.10 0.00 15 1 0.01 0.06 0.00 -0.02 -0.18 0.00 -0.03 0.17 0.00 16 1 0.01 -0.06 0.00 -0.02 0.20 0.00 0.03 0.16 0.00 34 35 36 A A A Frequencies -- 1766.0935 2726.8636 2726.9325 Red. masses -- 9.7968 1.0956 1.0941 Frc consts -- 18.0038 4.7999 4.7937 IR Inten -- 0.0329 42.6928 37.8464 Atom AN X Y Z X Y Z X Y Z 1 6 0.30 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.30 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.34 0.14 0.00 0.00 0.01 0.00 0.00 0.01 0.00 4 6 -0.28 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.28 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.34 0.14 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 7 6 -0.19 0.12 0.00 0.04 0.05 0.00 -0.04 -0.05 0.00 8 6 0.19 0.12 0.00 0.04 -0.05 0.00 0.04 -0.05 0.00 9 1 -0.10 0.15 0.00 0.00 -0.07 0.00 0.00 -0.09 0.00 10 1 -0.03 0.19 0.00 -0.01 0.01 0.00 -0.03 0.02 0.00 11 1 0.03 0.19 0.00 -0.01 -0.01 0.00 0.03 0.02 0.00 12 1 0.10 0.15 0.00 0.00 0.07 0.00 0.00 -0.09 0.00 13 1 -0.10 -0.05 0.00 -0.49 -0.17 0.00 0.49 0.18 0.00 14 1 0.10 -0.05 0.00 -0.50 0.18 0.00 -0.48 0.18 0.00 15 1 -0.02 0.13 0.00 0.04 0.47 0.00 0.04 0.46 0.00 16 1 0.02 0.13 0.00 0.04 -0.46 0.00 -0.04 0.47 0.00 37 38 39 A A A Frequencies -- 2744.9744 2748.5870 2755.6136 Red. masses -- 1.0700 1.0693 1.0733 Frc consts -- 4.7503 4.7594 4.8020 IR Inten -- 96.7853 39.0629 98.1544 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 -0.04 0.00 0.00 -0.04 0.00 0.00 0.03 0.00 4 6 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.04 0.02 0.00 5 6 0.03 0.01 0.00 -0.03 -0.01 0.00 0.04 0.02 0.00 6 6 0.01 -0.04 0.00 0.00 0.04 0.00 0.00 0.03 0.00 7 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.01 0.54 0.00 0.01 0.60 0.00 -0.01 -0.44 0.00 10 1 0.40 -0.20 0.00 0.32 -0.16 0.00 0.49 -0.25 0.00 11 1 -0.40 -0.20 0.00 0.32 0.16 0.00 -0.49 -0.25 0.00 12 1 -0.01 0.54 0.00 0.01 -0.60 0.00 0.01 -0.44 0.00 13 1 0.06 0.02 0.00 -0.06 -0.02 0.00 -0.05 -0.02 0.00 14 1 -0.06 0.02 0.00 -0.06 0.02 0.00 0.05 -0.02 0.00 15 1 0.01 0.06 0.00 0.00 0.03 0.00 0.00 0.01 0.00 16 1 -0.01 0.06 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 40 41 42 A A A Frequencies -- 2764.4388 2782.0030 2788.7644 Red. masses -- 1.0802 1.0544 1.0546 Frc consts -- 4.8637 4.8081 4.8324 IR Inten -- 190.4086 238.4726 115.5900 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.05 0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 5 6 -0.05 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 7 6 -0.01 0.00 0.00 -0.04 0.03 0.00 -0.04 0.03 0.00 8 6 -0.01 0.00 0.00 0.04 0.03 0.00 -0.04 -0.03 0.00 9 1 -0.01 -0.35 0.00 0.00 -0.02 0.00 0.00 0.07 0.00 10 1 0.54 -0.27 0.00 0.03 -0.02 0.00 -0.06 0.03 0.00 11 1 0.54 0.27 0.00 -0.03 -0.02 0.00 -0.06 -0.03 0.00 12 1 -0.01 0.35 0.00 0.00 -0.02 0.00 0.00 -0.07 0.00 13 1 0.07 0.03 0.00 0.43 0.19 0.00 0.42 0.18 0.00 14 1 0.07 -0.03 0.00 -0.43 0.19 0.00 0.42 -0.18 0.00 15 1 0.00 0.06 0.00 -0.01 -0.52 0.00 0.01 0.52 0.00 16 1 0.00 -0.06 0.00 0.01 -0.52 0.00 0.01 -0.52 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 104.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 560.82073 766.100731326.92128 X 1.00000 0.00000 -0.00001 Y 0.00000 1.00000 0.00000 Z 0.00001 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15444 0.11306 0.06527 Rotational constants (GHZ): 3.21804 2.35575 1.36010 Zero-point vibrational energy 325766.9 (Joules/Mol) 77.86016 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 5.65 279.71 484.97 555.71 591.21 (Kelvin) 603.97 681.25 797.01 829.19 855.89 1018.29 1158.89 1176.34 1203.65 1288.84 1368.84 1372.71 1379.67 1415.41 1480.86 1491.78 1581.47 1674.14 1718.69 1824.43 1891.89 1913.68 1948.99 1982.79 2035.63 2468.59 2516.13 2516.16 2541.01 3923.34 3923.44 3949.40 3954.60 3964.71 3977.41 4002.68 4012.40 Zero-point correction= 0.124078 (Hartree/Particle) Thermal correction to Energy= 0.131216 Thermal correction to Enthalpy= 0.132161 Thermal correction to Gibbs Free Energy= 0.090387 Sum of electronic and zero-point Energies= 0.211369 Sum of electronic and thermal Energies= 0.218507 Sum of electronic and thermal Enthalpies= 0.219451 Sum of electronic and thermal Free Energies= 0.177677 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 82.340 27.507 87.921 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.837 Rotational 0.889 2.981 27.835 Vibrational 80.562 21.545 20.249 Vibration 1 0.593 1.987 9.868 Vibration 2 0.635 1.848 2.185 Vibration 3 0.718 1.601 1.226 Vibration 4 0.755 1.500 1.015 Vibration 5 0.775 1.447 0.923 Vibration 6 0.782 1.427 0.893 Vibration 7 0.830 1.309 0.728 Vibration 8 0.909 1.131 0.536 Vibration 9 0.933 1.082 0.492 Vibration 10 0.953 1.043 0.459 Q Log10(Q) Ln(Q) Total Bot 0.266158D-41 -41.574860 -95.729652 Total V=0 0.314027D+16 15.496966 35.683084 Vib (Bot) 0.236004D-54 -54.627081 -125.783502 Vib (Bot) 1 0.527557D+02 1.722269 3.965671 Vib (Bot) 2 0.102781D+01 0.011913 0.027430 Vib (Bot) 3 0.551892D+00 -0.258146 -0.594403 Vib (Bot) 4 0.466069D+00 -0.331549 -0.763421 Vib (Bot) 5 0.430263D+00 -0.366266 -0.843358 Vib (Bot) 6 0.418357D+00 -0.378453 -0.871419 Vib (Bot) 7 0.355181D+00 -0.449550 -1.035127 Vib (Bot) 8 0.282222D+00 -0.549409 -1.265061 Vib (Bot) 9 0.265380D+00 -0.576131 -1.326591 Vib (Bot) 10 0.252333D+00 -0.598026 -1.377005 Vib (V=0) 0.278449D+03 2.444745 5.629234 Vib (V=0) 1 0.532580D+02 1.726385 3.975149 Vib (V=0) 2 0.164298D+01 0.215631 0.496509 Vib (V=0) 3 0.124470D+01 0.095066 0.218898 Vib (V=0) 4 0.118354D+01 0.073181 0.168506 Vib (V=0) 5 0.115964D+01 0.064324 0.148111 Vib (V=0) 6 0.115194D+01 0.061429 0.141446 Vib (V=0) 7 0.111331D+01 0.046618 0.107341 Vib (V=0) 8 0.107415D+01 0.031065 0.071531 Vib (V=0) 9 0.106606D+01 0.027783 0.063972 Vib (V=0) 10 0.106006D+01 0.025332 0.058330 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.417251D+08 7.620397 17.546613 Rotational 0.270286D+06 5.431824 12.507237 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000072522 -0.000064820 0.000000608 2 6 -0.000072652 0.000064940 0.000001276 3 6 0.000013969 0.000002076 0.000030114 4 6 0.000006547 -0.000026933 -0.000016431 5 6 0.000006265 0.000026951 -0.000016152 6 6 0.000014392 -0.000002032 0.000030488 7 6 0.000087490 0.000063626 -0.000043104 8 6 0.000087947 -0.000064712 -0.000043519 9 1 0.000011695 0.000003310 0.000009343 10 1 -0.000006524 -0.000003365 -0.000005404 11 1 -0.000006510 0.000003291 -0.000005489 12 1 0.000011596 -0.000003266 0.000009154 13 1 -0.000005422 -0.000032290 -0.000002350 14 1 -0.000005382 0.000032861 -0.000002435 15 1 -0.000035610 0.000006186 0.000027079 16 1 -0.000035281 -0.000005823 0.000026820 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087947 RMS 0.000034613 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000054666 RMS 0.000017011 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00002 0.00749 0.00976 0.01696 0.01841 Eigenvalues --- 0.02030 0.02121 0.02310 0.02338 0.02894 Eigenvalues --- 0.03045 0.04434 0.04445 0.08569 0.08590 Eigenvalues --- 0.10410 0.10588 0.10771 0.10935 0.11209 Eigenvalues --- 0.11224 0.14609 0.14736 0.15350 0.16554 Eigenvalues --- 0.18512 0.26235 0.26378 0.26900 0.26945 Eigenvalues --- 0.27529 0.27964 0.28032 0.28088 0.37881 Eigenvalues --- 0.38724 0.39903 0.42610 0.66340 0.71788 Eigenvalues --- 0.75038 0.76620 Angle between quadratic step and forces= 59.98 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00069652 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81104 -0.00004 0.00000 -0.00016 -0.00016 2.81089 R2 2.78436 -0.00001 0.00000 -0.00001 -0.00001 2.78435 R3 2.53888 0.00005 0.00000 0.00014 0.00014 2.53902 R4 2.78436 -0.00001 0.00000 -0.00001 -0.00001 2.78435 R5 2.53888 0.00005 0.00000 0.00014 0.00014 2.53902 R6 2.54501 -0.00002 0.00000 -0.00002 -0.00002 2.54499 R7 2.05987 0.00000 0.00000 -0.00001 -0.00001 2.05986 R8 2.75551 0.00002 0.00000 0.00006 0.00006 2.75557 R9 2.05732 0.00000 0.00000 0.00001 0.00001 2.05732 R10 2.54501 -0.00002 0.00000 -0.00002 -0.00002 2.54499 R11 2.05732 0.00000 0.00000 0.00001 0.00001 2.05732 R12 2.05987 0.00000 0.00000 -0.00001 -0.00001 2.05986 R13 2.04082 0.00001 0.00000 0.00001 0.00001 2.04082 R14 2.03999 -0.00001 0.00000 -0.00003 -0.00003 2.03996 R15 2.04082 0.00001 0.00000 0.00001 0.00001 2.04082 R16 2.03999 -0.00001 0.00000 -0.00003 -0.00003 2.03996 A1 2.04473 0.00001 0.00000 0.00003 0.00003 2.04476 A2 2.14226 0.00000 0.00000 0.00004 0.00004 2.14230 A3 2.09619 -0.00001 0.00000 -0.00007 -0.00007 2.09612 A4 2.04473 0.00001 0.00000 0.00003 0.00003 2.04476 A5 2.14226 0.00000 0.00000 0.00004 0.00004 2.14230 A6 2.09619 -0.00001 0.00000 -0.00007 -0.00007 2.09612 A7 2.13221 0.00000 0.00000 -0.00001 -0.00001 2.13219 A8 2.03051 0.00000 0.00000 -0.00001 -0.00001 2.03050 A9 2.12047 0.00000 0.00000 0.00003 0.00003 2.12050 A10 2.10624 0.00000 0.00000 -0.00001 -0.00001 2.10623 A11 2.12941 0.00000 0.00000 0.00001 0.00001 2.12942 A12 2.04753 0.00000 0.00000 0.00001 0.00001 2.04754 A13 2.10624 0.00000 0.00000 -0.00001 -0.00001 2.10623 A14 2.04753 0.00000 0.00000 0.00001 0.00001 2.04754 A15 2.12941 0.00000 0.00000 0.00001 0.00001 2.12942 A16 2.13221 0.00000 0.00000 -0.00001 -0.00001 2.13219 A17 2.03051 0.00000 0.00000 -0.00002 -0.00002 2.03050 A18 2.12047 0.00000 0.00000 0.00003 0.00003 2.12050 A19 2.15887 -0.00001 0.00000 -0.00021 -0.00021 2.15867 A20 2.15384 -0.00004 0.00000 -0.00041 -0.00041 2.15342 A21 1.97048 0.00005 0.00000 0.00062 0.00062 1.97110 A22 2.15888 -0.00001 0.00000 -0.00021 -0.00021 2.15867 A23 2.15384 -0.00004 0.00000 -0.00042 -0.00042 2.15342 A24 1.97047 0.00005 0.00000 0.00063 0.00063 1.97110 D1 0.00045 0.00000 0.00000 -0.00037 -0.00037 0.00008 D2 -3.14144 0.00001 0.00000 -0.00007 -0.00007 -3.14151 D3 -3.14077 -0.00001 0.00000 -0.00074 -0.00074 -3.14151 D4 0.00053 0.00000 0.00000 -0.00044 -0.00044 0.00009 D5 0.00093 -0.00002 0.00000 -0.00098 -0.00098 -0.00005 D6 -3.14083 -0.00001 0.00000 -0.00081 -0.00081 3.14154 D7 -3.14103 0.00000 0.00000 -0.00063 -0.00063 3.14153 D8 0.00040 0.00000 0.00000 -0.00046 -0.00046 -0.00006 D9 -0.00045 0.00001 0.00000 0.00046 0.00046 0.00000 D10 3.14136 0.00001 0.00000 0.00024 0.00024 -3.14159 D11 3.14152 0.00000 0.00000 0.00008 0.00008 -3.14158 D12 0.00015 -0.00001 0.00000 -0.00014 -0.00014 0.00001 D13 -0.00157 0.00002 0.00000 0.00151 0.00151 -0.00005 D14 3.14024 0.00001 0.00000 0.00130 0.00130 3.14154 D15 3.14031 0.00000 0.00000 0.00122 0.00122 3.14153 D16 -0.00107 0.00000 0.00000 0.00101 0.00101 -0.00006 D17 0.00048 -0.00001 0.00000 -0.00048 -0.00048 0.00000 D18 -3.14135 -0.00001 0.00000 -0.00024 -0.00024 -3.14159 D19 -3.14141 0.00000 0.00000 -0.00017 -0.00017 -3.14158 D20 -0.00006 0.00001 0.00000 0.00007 0.00007 0.00001 D21 0.00131 -0.00002 0.00000 -0.00131 -0.00131 0.00000 D22 -3.14071 -0.00001 0.00000 -0.00088 -0.00088 -3.14159 D23 -3.14051 -0.00001 0.00000 -0.00109 -0.00109 3.14159 D24 0.00066 -0.00001 0.00000 -0.00066 -0.00066 0.00000 D25 0.00014 0.00000 0.00000 -0.00011 -0.00011 0.00002 D26 3.14132 0.00000 0.00000 0.00030 0.00030 -3.14157 D27 -3.14105 0.00000 0.00000 -0.00052 -0.00052 -3.14157 D28 0.00013 0.00000 0.00000 -0.00011 -0.00011 0.00002 D29 -0.00127 0.00002 0.00000 0.00127 0.00127 0.00000 D30 3.14050 0.00001 0.00000 0.00110 0.00110 3.14159 D31 3.14076 0.00001 0.00000 0.00084 0.00084 -3.14159 D32 -0.00066 0.00001 0.00000 0.00066 0.00066 0.00000 Item Value Threshold Converged? 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AH, HOW VAST AND DARK SHIKI Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 30 17:24:41 2017.